N-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline

C17H19BrFN — CID 43242983

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline
SMILESCCCCc1ccc(NCc2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H19BrFN/c1-2-3-4-13-5-9-16(10-6-13)20-12-14-7-8-15(18)11-17(14)19/h5-11,20H,2-4,12H2,1H3
InChIKeyADHHIOCMDHZTRY-UHFFFAOYSA-N
MW336.25 g/mol
LogP5.54
Rot. Bonds6

About N-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline

N-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline (PubChem CID 43242983) has the molecular formula C17H19BrFN and a molecular weight of 336.25 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline
PubChem CID43242983
Molecular FormulaC17H19BrFN
Molecular Weight336.25 g/mol
Exact Mass335.07
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline
SMILESCCCCc1ccc(NCc2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H19BrFN/c1-2-3-4-13-5-9-16(10-6-13)20-12-14-7-8-15(18)11-17(14)19/h5-11,20H,2-4,12H2,1H3
InChIKeyADHHIOCMDHZTRY-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.25
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]acetic acid
CID 11537371
N-[(4-bromo-2-fluorophenyl)methyl]-4-ethylsulfonylaniline
CID 43234278
N-[(4-bromo-2-fluorophenyl)methyl]-4-fluoro-3-methylaniline
CID 55194295
4-bromo-N-(4-butylphenyl)-2-fluorobenzamide
CID 43216193
2-[4-[(4-bromo-2-fluorophenyl)methylamino]phenyl]-2-methylpropanenitrile
CID 43674384
N-[(4-bromo-2-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 43242984
4-[(4-bromo-2-fluorophenyl)methylamino]benzamide
CID 43242985
1-(4-bromo-2-fluorophenyl)-N-methylmethanamine
CID 43090177
4-butyl-N-[(3,5-dimethylphenyl)methyl]aniline
CID 60685123
[4-[(5-bromo-2-fluorophenyl)methylamino]phenyl]methanol
CID 112706584
4-butyl-N-[(4,5-dibromothiophen-2-yl)methyl]aniline
CID 102831103
4-[(4-bromo-2-fluorophenyl)methylamino]benzene-1,2-dicarbonitrile
CID 107788521

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline (CID 43242983) is N-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline is CCCCc1ccc(NCc2ccc(Br)cc2F)cc1.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline?
The InChIKey is ADHHIOCMDHZTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN/c1-2-3-4-13-5-9-16(10-6-13)20-12-14-7-8-15(18)11-17(14)19/h5-11,20H,2-4,12H2,1H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline?
N-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline has a molecular weight of 336.25 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-4-butylaniline is sourced from PubChem (CID 43242983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).