5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline

C14H17BrF3N — CID 107414090

IUPAC5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline
SMILESCC1CCC(CNc2cc(Br)ccc2C(F)(F)F)C1
InChIInChI=1S/C14H17BrF3N/c1-9-2-3-10(6-9)8-19-13-7-11(15)4-5-12(13)14(16,17)18/h4-5,7,9-10,19H,2-3,6,8H2,1H3
InChIKeyDGOKBCHHDPABPL-UHFFFAOYSA-N
MW336.20 g/mol
LogP5.32
Rot. Bonds3

About 5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline

5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 107414090) has the molecular formula C14H17BrF3N and a molecular weight of 336.20 g/mol. Its IUPAC name is 5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline
PubChem CID107414090
Molecular FormulaC14H17BrF3N
Molecular Weight336.20 g/mol
Exact Mass335.05
IUPAC Name5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline
SMILESCC1CCC(CNc2cc(Br)ccc2C(F)(F)F)C1
InChIInChI=1S/C14H17BrF3N/c1-9-2-3-10(6-9)8-19-13-7-11(15)4-5-12(13)14(16,17)18/h4-5,7,9-10,19H,2-3,6,8H2,1H3
InChIKeyDGOKBCHHDPABPL-UHFFFAOYSA-N
XLogP5.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.20
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
5-bromo-N-[(1-methylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 106026915
4-bromo-N-[(4-methylcyclohexyl)methyl]-2-(trifluoromethoxy)aniline
CID 103192846
N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 107413783
5-bromo-N-butyl-2-(trifluoromethyl)aniline
CID 107285846
4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline
CID 65483818
2-[5-bromo-2-(trifluoromethyl)anilino]-1-cyclopropylethanol
CID 107286259
5-[[5-bromo-2-(trifluoromethyl)anilino]methyl]oxolane-2-carboxylic acid
CID 107285612
4-N-[5-bromo-2-(trifluoromethyl)phenyl]-1-N-methylcyclohexane-1,4-diamine
CID 107286948
4-bromo-2-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 114903210
5-bromo-N-(2-cyclohexyloxyethyl)-2-(trifluoromethyl)aniline
CID 107286281
N-[5-bromo-2-(trifluoromethyl)phenyl]-2-methylpiperidin-4-amine
CID 107287024

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of 5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline (CID 107414090) is 5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for 5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for 5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline is CC1CCC(CNc2cc(Br)ccc2C(F)(F)F)C1.
What is the InChIKey of 5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is DGOKBCHHDPABPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3N/c1-9-2-3-10(6-9)8-19-13-7-11(15)4-5-12(13)14(16,17)18/h4-5,7,9-10,19H,2-3,6,8H2,1H3.
What are the key properties of 5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline?
5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 336.20 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(3-methylcyclopentyl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 107414090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).