trans-(1S,4S)-2-fluoro-4-propan-2-ylcyclohexane-1-carbonitrile

C10H16FN — CID 155383200

IUPACtrans-(1S,4S)-2-fluoro-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)[C@H]1CC[C@@H](C#N)C(F)C1
InChIInChI=1S/C10H16FN/c1-7(2)8-3-4-9(6-12)10(11)5-8/h7-10H,3-5H2,1-2H3/t8-,9-,10?/m0/s1
InChIKeyHZWPLBUZUHVERW-XMCUXHSSSA-N
MW169.24 g/mol
LogP2.92
Rot. Bonds1

About trans-(1S,4S)-2-fluoro-4-propan-2-ylcyclohexane-1-carbonitrile

trans-(1S,4S)-2-fluoro-4-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 155383200) has the molecular formula C10H16FN and a molecular weight of 169.24 g/mol. Its IUPAC name is trans-(1S,4S)-2-fluoro-4-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Nametrans-(1S,4S)-2-fluoro-4-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID155383200
Molecular FormulaC10H16FN
Molecular Weight169.24 g/mol
Exact Mass169.13
IUPAC Nametrans-(1S,4S)-2-fluoro-4-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC(C)[C@H]1CC[C@@H](C#N)C(F)C1
InChIInChI=1S/C10H16FN/c1-7(2)8-3-4-9(6-12)10(11)5-8/h7-10H,3-5H2,1-2H3/t8-,9-,10?/m0/s1
InChIKeyHZWPLBUZUHVERW-XMCUXHSSSA-N
XLogP2.92
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.24
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze trans-(1S,4S)-2-fluoro-4-propan-2-ylcyclohexane-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 trans-(1S,4S)-2-fluoro-4-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of trans-(1S,4S)-2-fluoro-4-propan-2-ylcyclohexane-1-carbonitrile (CID 155383200) is trans-(1S,4S)-2-fluoro-4-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for trans-(1S,4S)-2-fluoro-4-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for trans-(1S,4S)-2-fluoro-4-propan-2-ylcyclohexane-1-carbonitrile is CC(C)[C@H]1CC[C@@H](C#N)C(F)C1.
What is the InChIKey of trans-(1S,4S)-2-fluoro-4-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is HZWPLBUZUHVERW-XMCUXHSSSA-N. The full InChI is InChI=1S/C10H16FN/c1-7(2)8-3-4-9(6-12)10(11)5-8/h7-10H,3-5H2,1-2H3/t8-,9-,10?/m0/s1.
What are the key properties of trans-(1S,4S)-2-fluoro-4-propan-2-ylcyclohexane-1-carbonitrile?
trans-(1S,4S)-2-fluoro-4-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 169.24 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,4S)-2-fluoro-4-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 155383200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).