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

C14H15F3N2 — CID 141175039

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(azepan-2-yl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1C1CCCCCN1
InChIInChI=1S/C14H15F3N2/c15-14(16,17)11-6-5-10(9-18)12(8-11)13-4-2-1-3-7-19-13/h5-6,8,13,19H,1-4,7H2
InChIKeyBLJJYLLYHVINPP-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.78
Rot. Bonds1

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

2-(azepan-2-yl)-4-(trifluoromethyl)benzonitrile (PubChem CID 141175039) has the molecular formula C14H15F3N2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-(azepan-2-yl)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(azepan-2-yl)-4-(trifluoromethyl)benzonitrile
PubChem CID141175039
Molecular FormulaC14H15F3N2
Molecular Weight268.28 g/mol
Exact Mass268.12
IUPAC Name2-(azepan-2-yl)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1C1CCCCCN1
InChIInChI=1S/C14H15F3N2/c15-14(16,17)11-6-5-10(9-18)12(8-11)13-4-2-1-3-7-19-13/h5-6,8,13,19H,1-4,7H2
InChIKeyBLJJYLLYHVINPP-UHFFFAOYSA-N
XLogP3.78
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-yl)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(azepan-2-yl)-4-(trifluoromethyl)benzonitrile (CID 141175039) is 2-(azepan-2-yl)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(azepan-2-yl)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(azepan-2-yl)-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)cc1C1CCCCCN1.
What is the InChIKey of 2-(azepan-2-yl)-4-(trifluoromethyl)benzonitrile?
The InChIKey is BLJJYLLYHVINPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2/c15-14(16,17)11-6-5-10(9-18)12(8-11)13-4-2-1-3-7-19-13/h5-6,8,13,19H,1-4,7H2.
What are the key properties of 2-(azepan-2-yl)-4-(trifluoromethyl)benzonitrile?
2-(azepan-2-yl)-4-(trifluoromethyl)benzonitrile has a molecular weight of 268.28 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 141175039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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