1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile

C14H21F3N2 — CID 64754492

IUPAC1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESN#CC1(N2CCCCCC2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H21F3N2/c15-14(16,17)12-5-7-13(11-18,8-6-12)19-9-3-1-2-4-10-19/h12H,1-10H2
InChIKeyMPKZRPBPJUKPSI-UHFFFAOYSA-N
MW274.33 g/mol
LogP3.88
Rot. Bonds1

About 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile

1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile (PubChem CID 64754492) has the molecular formula C14H21F3N2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
PubChem CID64754492
Molecular FormulaC14H21F3N2
Molecular Weight274.33 g/mol
Exact Mass274.17
IUPAC Name1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile
SMILESN#CC1(N2CCCCCC2)CCC(C(F)(F)F)CC1
InChIInChI=1S/C14H21F3N2/c15-14(16,17)12-5-7-13(11-18,8-6-12)19-9-3-1-2-4-10-19/h12H,1-10H2
InChIKeyMPKZRPBPJUKPSI-UHFFFAOYSA-N
XLogP3.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile (CID 64754492) is 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile is N#CC1(N2CCCCCC2)CCC(C(F)(F)F)CC1.
What is the InChIKey of 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
The InChIKey is MPKZRPBPJUKPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2/c15-14(16,17)12-5-7-13(11-18,8-6-12)19-9-3-1-2-4-10-19/h12H,1-10H2.
What are the key properties of 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile?
1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile has a molecular weight of 274.33 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-4-(trifluoromethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 64754492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).