3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline

C14H9BrClF4N — CID 115350701

IUPAC3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
SMILESFc1cc(CNc2ccc(Cl)c(Br)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H9BrClF4N/c15-12-6-11(1-2-13(12)16)21-7-8-3-9(14(18,19)20)5-10(17)4-8/h1-6,21H,7H2
InChIKeyQVUZPBJQYOCKJQ-UHFFFAOYSA-N
MW382.58 g/mol
LogP5.87
Rot. Bonds3

About 3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline

3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 115350701) has the molecular formula C14H9BrClF4N and a molecular weight of 382.58 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID115350701
Molecular FormulaC14H9BrClF4N
Molecular Weight382.58 g/mol
Exact Mass380.95
IUPAC Name3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
SMILESFc1cc(CNc2ccc(Cl)c(Br)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H9BrClF4N/c15-12-6-11(1-2-13(12)16)21-7-8-3-9(14(18,19)20)5-10(17)4-8/h1-6,21H,7H2
InChIKeyQVUZPBJQYOCKJQ-UHFFFAOYSA-N
XLogP5.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.58
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-chloro-4-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 115350293
3-bromo-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 115350222
2-bromo-5-fluoro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline
CID 107633013
4-bromo-N-[(3,5-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 105403156
4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline
CID 107619978
3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylamino]benzenesulfonamide
CID 86780500
4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridin-3-amine
CID 83166741
3-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-4-fluoroaniline
CID 104777545
4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 60789653
2-chloro-5-[(3,5-difluorophenyl)methylamino]benzoic acid
CID 106528384
N-[(3-bromo-4-chlorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 83232273
N-benzyl-3-bromo-4-chloroaniline;3-bromo-4-chloroaniline
CID 159762169

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline (CID 115350701) is 3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline is Fc1cc(CNc2ccc(Cl)c(Br)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is QVUZPBJQYOCKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF4N/c15-12-6-11(1-2-13(12)16)21-7-8-3-9(14(18,19)20)5-10(17)4-8/h1-6,21H,7H2.
What are the key properties of 3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline?
3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 382.58 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 115350701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).