Phenol, p-(bis(2-bromoethyl)amino)-, m-(alpha,alpha,alpha-trifluoromethyl)benzoate

HCID 89917

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 22953-41-9
Standard SMILES: O=C(Oc1ccc(N(CCBr)CCBr)cc1)c1cccc(C(F)(F)F)c1
InChIKey: KEUDYNSIGHFSQH-UHFFFAOYSA-N
Molecular formula: C18H16Br2F3NO2
Average molar mass: 495.1 g/mol
Monoisotopic mass: 492.94999

Names & identifiers

Preferred name: Phenol, p-(bis(2-bromoethyl)amino)-, m-(alpha,alpha,alpha-trifluoromethyl)benzoate
IUPAC: [4-[bis(2-bromoethyl)amino]phenyl] 3-(trifluoromethyl)benzoate

Names & synonyms

BRN 307079722953-41-9p-(Bis(2-bromoethyl)amino)phenol m-(alpha,alpha,alpha-trifluoromethyl)benzoatep-(Bis(2-bromoethyl)amino)phenyl m-(alpha,alpha,alpha-trifluoromethyl)benzoatePhenol, p-(bis(2-bromoethyl)amino)-, m-(alpha,alpha,alpha-trifluoromethyl)benzoateRefChem:3694154-[bis(2-bromoethyl)amino]phenyl 3-(trifluoromethyl)benzoateCHEMBL3246941DTXSID90945633

Database identifiers

CAS: 22953-41-9
PubChem CID: 89917
DTXSID: DTXSID90945633
ChEMBL: CHEMBL3246941
Nikkaji: J50.105K

Properties

Computed structural properties

XLogP: 5.9
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 8
Heavy atoms: 26
Formal charge: 0
Complexity: 437

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…