N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline

C13H10BrClFN — CID 81432792

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline
SMILESFc1cc(CNc2ccc(Cl)cc2)ccc1Br
InChIInChI=1S/C13H10BrClFN/c14-12-6-1-9(7-13(12)16)8-17-11-4-2-10(15)3-5-11/h1-7,17H,8H2
InChIKeyHGQISVRNLJGLFP-UHFFFAOYSA-N
MW314.59 g/mol
LogP4.85
Rot. Bonds3

About N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline

N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline (PubChem CID 81432792) has the molecular formula C13H10BrClFN and a molecular weight of 314.59 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline
PubChem CID81432792
Molecular FormulaC13H10BrClFN
Molecular Weight314.59 g/mol
Exact Mass312.97
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline
SMILESFc1cc(CNc2ccc(Cl)cc2)ccc1Br
InChIInChI=1S/C13H10BrClFN/c14-12-6-1-9(7-13(12)16)8-17-11-4-2-10(15)3-5-11/h1-7,17H,8H2
InChIKeyHGQISVRNLJGLFP-UHFFFAOYSA-N
XLogP4.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[(4-bromo-3-fluorophenyl)methylamino]phenyl]ethanol
CID 81002416
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N-[(4-bromo-3-fluorophenyl)methyl]-3,5-dimethylaniline
CID 81436699
N-[4-[(4-bromo-3-fluorophenyl)methylamino]phenyl]methanesulfonamide
CID 81431279
N-[(4-bromo-3-fluorophenyl)methyl]-3-fluoro-5-methylaniline
CID 81436065
N-[(4-bromo-3-fluorophenyl)methyl]-4-ethylsulfonylaniline
CID 79671646
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-fluoroaniline
CID 115650344
N-[(4-bromo-3-fluorophenyl)methyl]pyrimidin-5-amine
CID 107587862
4-[(4-bromo-3-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788315
4-bromo-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]aniline
CID 65437481
4-bromo-3-fluoro-N-(naphthalen-2-ylmethyl)aniline
CID 65437656
methyl 5-[(4-bromo-3-fluorophenyl)methylamino]-2-fluorobenzoate
CID 79671769

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline (CID 81432792) is N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline is Fc1cc(CNc2ccc(Cl)cc2)ccc1Br.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline?
The InChIKey is HGQISVRNLJGLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClFN/c14-12-6-1-9(7-13(12)16)8-17-11-4-2-10(15)3-5-11/h1-7,17H,8H2.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline?
N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline has a molecular weight of 314.59 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-4-chloroaniline is sourced from PubChem (CID 81432792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).