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

C14H9BrClF4N — CID 107619278

IUPAC4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline
SMILESFc1ccc(CNc2ccc(Br)c(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C14H9BrClF4N/c15-11-3-2-9(6-12(11)16)21-7-8-1-4-13(17)10(5-8)14(18,19)20/h1-6,21H,7H2
InChIKeyWTDDZRQEMZRYKM-UHFFFAOYSA-N
MW382.58 g/mol
LogP5.87
Rot. Bonds3

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

4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 107619278) has the molecular formula C14H9BrClF4N and a molecular weight of 382.58 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID107619278
Molecular FormulaC14H9BrClF4N
Molecular Weight382.58 g/mol
Exact Mass380.95
IUPAC Name4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline
SMILESFc1ccc(CNc2ccc(Br)c(Cl)c2)cc1C(F)(F)F
InChIInChI=1S/C14H9BrClF4N/c15-11-3-2-9(6-12(11)16)21-7-8-1-4-13(17)10(5-8)14(18,19)20/h1-6,21H,7H2
InChIKeyWTDDZRQEMZRYKM-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

N-[(4-chloro-3-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 63454905
4-bromo-N-[(3,4-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43230401
N-[(2-bromo-5-chlorophenyl)methyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 66158601
3-chloro-5-fluoro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline
CID 107363910
4-bromo-N-[(3,5-dichlorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 60789653
N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline
CID 81432792
4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]benzene-1,2-diol
CID 61229965
[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]phenyl]methanol
CID 115969641
4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-3-chloroaniline
CID 107619978
N-[(4-bromo-3-chlorophenyl)methyl]-4-methylsulfanylaniline
CID 114076365
4-bromo-3-chloro-N-(2,3-dihydro-1H-inden-5-ylmethyl)aniline
CID 107619769
4-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 63645341

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline (CID 107619278) is 4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline is Fc1ccc(CNc2ccc(Br)c(Cl)c2)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is WTDDZRQEMZRYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClF4N/c15-11-3-2-9(6-12(11)16)21-7-8-1-4-13(17)10(5-8)14(18,19)20/h1-6,21H,7H2.
What are the key properties of 4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline?
4-bromo-3-chloro-N-[[4-fluoro-3-(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 4-bromo-3-chloro-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 107619278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).