5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile

C15H18F3N3 — CID 107174029

IUPAC5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCN(c1ccc(C(F)(F)F)c(C#N)c1)C1CCCNCC1
InChIInChI=1S/C15H18F3N3/c1-21(12-3-2-7-20-8-6-12)13-4-5-14(15(16,17)18)11(9-13)10-19/h4-5,9,12,20H,2-3,6-8H2,1H3
InChIKeyRZGWXZWWCLQCCO-UHFFFAOYSA-N
MW297.32 g/mol
LogP3.16
Rot. Bonds2

About 5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile

5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 107174029) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID107174029
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC Name5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCN(c1ccc(C(F)(F)F)c(C#N)c1)C1CCCNCC1
InChIInChI=1S/C15H18F3N3/c1-21(12-3-2-7-20-8-6-12)13-4-5-14(15(16,17)18)11(9-13)10-19/h4-5,9,12,20H,2-3,6-8H2,1H3
InChIKeyRZGWXZWWCLQCCO-UHFFFAOYSA-N
XLogP3.16
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[azepan-4-yl(methyl)amino]-2-bromobenzonitrile
CID 107280997
5-[methyl(piperidin-3-ylmethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 106642633
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
5-[methyl-(2-methyloxolan-3-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 82737690
4-[methyl(oxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 43611169
5-[1-hydroxypropan-2-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 104551934
4-cyano-N-methyl-N-piperidin-4-yl-3-(trifluoromethyl)benzenesulfonamide
CID 119966060
5-(4-hydroxy-N-methylanilino)-2-(trifluoromethyl)benzonitrile
CID 107735111
3-cyano-N-piperidin-4-yl-4-(trifluoromethyl)benzenesulfonamide
CID 120998884
N-[2-bromo-4-(trifluoromethyl)phenyl]-N-methylazepan-4-amine
CID 107174118
5-chloro-2-[methyl(piperidin-3-yl)amino]benzonitrile
CID 55249514
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N-methylazepan-4-amine
CID 104974295

Frequently Asked Questions

What is the IUPAC name of 5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile (CID 107174029) is 5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile is CN(c1ccc(C(F)(F)F)c(C#N)c1)C1CCCNCC1.
What is the InChIKey of 5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RZGWXZWWCLQCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-21(12-3-2-7-20-8-6-12)13-4-5-14(15(16,17)18)11(9-13)10-19/h4-5,9,12,20H,2-3,6-8H2,1H3.
What are the key properties of 5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile?
5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 297.32 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[azepan-4-yl(methyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 107174029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).