2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline

C14H9BrF5N — CID 115511612

IUPAC2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
SMILESFc1ccc(CNc2ccc(C(F)(F)F)cc2Br)cc1F
InChIInChI=1S/C14H9BrF5N/c15-10-6-9(14(18,19)20)2-4-13(10)21-7-8-1-3-11(16)12(17)5-8/h1-6,21H,7H2
InChIKeyBMRQZRNFLWBVTK-UHFFFAOYSA-N
MW366.13 g/mol
LogP5.36
Rot. Bonds3

About 2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline

2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline (PubChem CID 115511612) has the molecular formula C14H9BrF5N and a molecular weight of 366.13 g/mol. Its IUPAC name is 2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
PubChem CID115511612
Molecular FormulaC14H9BrF5N
Molecular Weight366.13 g/mol
Exact Mass364.98
IUPAC Name2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
SMILESFc1ccc(CNc2ccc(C(F)(F)F)cc2Br)cc1F
InChIInChI=1S/C14H9BrF5N/c15-10-6-9(14(18,19)20)2-4-13(10)21-7-8-1-3-11(16)12(17)5-8/h1-6,21H,7H2
InChIKeyBMRQZRNFLWBVTK-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.13
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[3-[[2-bromo-4-(trifluoromethyl)anilino]methyl]phenyl]methanol
CID 115512029
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline
CID 115511648
N-[(3-bromophenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline
CID 63463412
3-bromo-N-[(3,4-difluorophenyl)methyl]pyridin-4-amine
CID 113452020
2,4,5-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 62815004
4-chloro-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 43425410
4-bromo-N-[(3,4-difluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 43230401
N-[(3,4-dimethylphenyl)methyl]-2-fluoro-5-(trifluoromethyl)aniline
CID 63463408
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 29031697
2-bromo-4-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 115520630
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-(trifluoromethyl)aniline
CID 105401243
2-bromo-N-prop-2-enyl-4-(trifluoromethyl)aniline
CID 115511646

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline (CID 115511612) is 2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline is Fc1ccc(CNc2ccc(C(F)(F)F)cc2Br)cc1F.
What is the InChIKey of 2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline?
The InChIKey is BMRQZRNFLWBVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF5N/c15-10-6-9(14(18,19)20)2-4-13(10)21-7-8-1-3-11(16)12(17)5-8/h1-6,21H,7H2.
What are the key properties of 2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline?
2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline has a molecular weight of 366.13 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(3,4-difluorophenyl)methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 115511612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).