5-fluoro-2-methylcycloheptane-1-carbonitrile

C9H14FN — CID 154966748

IUPAC5-fluoro-2-methylcycloheptane-1-carbonitrile
SMILESCC1CCC(F)CCC1C#N
InChIInChI=1S/C9H14FN/c1-7-2-4-9(10)5-3-8(7)6-11/h7-9H,2-5H2,1H3
InChIKeyDAFJAEKWJFARIG-UHFFFAOYSA-N
MW155.22 g/mol
LogP2.67
Rot. Bonds

About 5-fluoro-2-methylcycloheptane-1-carbonitrile

5-fluoro-2-methylcycloheptane-1-carbonitrile (PubChem CID 154966748) has the molecular formula C9H14FN and a molecular weight of 155.22 g/mol. Its IUPAC name is 5-fluoro-2-methylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name5-fluoro-2-methylcycloheptane-1-carbonitrile
PubChem CID154966748
Molecular FormulaC9H14FN
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Name5-fluoro-2-methylcycloheptane-1-carbonitrile
SMILESCC1CCC(F)CCC1C#N
InChIInChI=1S/C9H14FN/c1-7-2-4-9(10)5-3-8(7)6-11/h7-9H,2-5H2,1H3
InChIKeyDAFJAEKWJFARIG-UHFFFAOYSA-N
XLogP2.67
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-fluoro-2-methylcycloheptane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methylcycloheptane-1-carbonitrile?
The IUPAC name of 5-fluoro-2-methylcycloheptane-1-carbonitrile (CID 154966748) is 5-fluoro-2-methylcycloheptane-1-carbonitrile.
What is the SMILES notation for 5-fluoro-2-methylcycloheptane-1-carbonitrile?
The canonical SMILES for 5-fluoro-2-methylcycloheptane-1-carbonitrile is CC1CCC(F)CCC1C#N.
What is the InChIKey of 5-fluoro-2-methylcycloheptane-1-carbonitrile?
The InChIKey is DAFJAEKWJFARIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14FN/c1-7-2-4-9(10)5-3-8(7)6-11/h7-9H,2-5H2,1H3.
What are the key properties of 5-fluoro-2-methylcycloheptane-1-carbonitrile?
5-fluoro-2-methylcycloheptane-1-carbonitrile has a molecular weight of 155.22 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methylcycloheptane-1-carbonitrile is sourced from PubChem (CID 154966748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).