N-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine

C14H18BrF3N2 — CID 107174118

IUPACN-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine
SMILESCN(c1ccc(C(F)(F)F)cc1Br)C1CCCNCC1
InChIInChI=1S/C14H18BrF3N2/c1-20(11-3-2-7-19-8-6-11)13-5-4-10(9-12(13)15)14(16,17)18/h4-5,9,11,19H,2-3,6-8H2,1H3
InChIKeyBKNFTBDFUKBTTJ-UHFFFAOYSA-N
MW351.21 g/mol
LogP4.05
Rot. Bonds2

About N-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine

N-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine (PubChem CID 107174118) has the molecular formula C14H18BrF3N2 and a molecular weight of 351.21 g/mol. Its IUPAC name is N-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine.

Molecular Properties

Compound NameN-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine
PubChem CID107174118
Molecular FormulaC14H18BrF3N2
Molecular Weight351.21 g/mol
Exact Mass350.06
IUPAC NameN-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine
SMILESCN(c1ccc(C(F)(F)F)cc1Br)C1CCCNCC1
InChIInChI=1S/C14H18BrF3N2/c1-20(11-3-2-7-19-8-6-11)13-5-4-10(9-12(13)15)14(16,17)18/h4-5,9,11,19H,2-3,6-8H2,1H3
InChIKeyBKNFTBDFUKBTTJ-UHFFFAOYSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-[3-bromo-4-[cyclopentyl(methyl)amino]phenyl]ethanol
CID 63370691
N-methyl-N-(2-methylphenyl)azepan-4-amine
CID 112690295
2-bromo-N-methyl-N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)aniline
CID 115511896
N'-[2-bromo-4-(trifluoromethyl)phenyl]-N'-cyclobutylethane-1,2-diamine
CID 102874661
4-[azepan-4-yl(methyl)amino]-3-fluorobenzamide
CID 107174129
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine
CID 107172117
4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile
CID 107280997
N-methyl-N-(2-methyl-4-nitrophenyl)azepan-4-amine
CID 107173916
N-[2-(difluoromethyl)-4-nitrophenyl]-N-methylazepan-4-amine
CID 107174295
5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 107174029
N-cyclohexyl-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 2921239
2-bromo-4-chloro-N-cyclohexyl-N-methylaniline;methanamine
CID 174746567

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine?
The IUPAC name of N-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine (CID 107174118) is N-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine.
What is the SMILES notation for N-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine?
The canonical SMILES for N-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine is CN(c1ccc(C(F)(F)F)cc1Br)C1CCCNCC1.
What is the InChIKey of N-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine?
The InChIKey is BKNFTBDFUKBTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2/c1-20(11-3-2-7-19-8-6-11)13-5-4-10(9-12(13)15)14(16,17)18/h4-5,9,11,19H,2-3,6-8H2,1H3.
What are the key properties of N-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine?
N-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine has a molecular weight of 351.21 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine is sourced from PubChem (CID 107174118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).