4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile

C14H15F3N2 — CID 43320619

IUPAC4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCCCCC2)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2/c15-14(16,17)13-9-12(6-5-11(13)10-18)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8H2
InChIKeyCIENQKDDBZMVSC-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.96
Rot. Bonds1

About 4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile

4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 43320619) has the molecular formula C14H15F3N2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID43320619
Molecular FormulaC14H15F3N2
Molecular Weight268.28 g/mol
Exact Mass268.12
IUPAC Name4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCCCCC2)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2/c15-14(16,17)13-9-12(6-5-11(13)10-18)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8H2
InChIKeyCIENQKDDBZMVSC-UHFFFAOYSA-N
XLogP3.96
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-(1,1-dioxo-1,4-thiazepan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 103739592
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 115969562
4-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43592139
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-(3-methoxy-3-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 107392587
4-[4-(2-methylpyrrolidin-1-yl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 133396140
4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56554344

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile (CID 43320619) is 4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCCCCC2)cc1C(F)(F)F.
What is the InChIKey of 4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is CIENQKDDBZMVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2/c15-14(16,17)13-9-12(6-5-11(13)10-18)19-7-3-1-2-4-8-19/h5-6,9H,1-4,7-8H2.
What are the key properties of 4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 268.28 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43320619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).