2-fluoro-5-[(1R)-1-methylcyclohept-2-en-1-yl]benzonitrile

C15H16FN — CID 169282463

IUPAC2-fluoro-5-[(1R)-1-methylcyclohept-2-en-1-yl]benzonitrile
SMILESC[C@]1(c2ccc(F)c(C#N)c2)C=CCCCC1
InChIInChI=1S/C15H16FN/c1-15(8-4-2-3-5-9-15)13-6-7-14(16)12(10-13)11-17/h4,6-8,10H,2-3,5,9H2,1H3/t15-/m0/s1
InChIKeyRVALETGTOALZQO-HNNXBMFYSA-N
MW229.30 g/mol
LogP4.09
Rot. Bonds1

About 2-fluoro-5-[(1R)-1-methylcyclohept-2-en-1-yl]benzonitrile

2-fluoro-5-[(1R)-1-methylcyclohept-2-en-1-yl]benzonitrile (PubChem CID 169282463) has the molecular formula C15H16FN and a molecular weight of 229.30 g/mol. Its IUPAC name is 2-fluoro-5-[(1R)-1-methylcyclohept-2-en-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(1R)-1-methylcyclohept-2-en-1-yl]benzonitrile
PubChem CID169282463
Molecular FormulaC15H16FN
Molecular Weight229.30 g/mol
Exact Mass229.13
IUPAC Name2-fluoro-5-[(1R)-1-methylcyclohept-2-en-1-yl]benzonitrile
SMILESC[C@]1(c2ccc(F)c(C#N)c2)C=CCCCC1
InChIInChI=1S/C15H16FN/c1-15(8-4-2-3-5-9-15)13-6-7-14(16)12(10-13)11-17/h4,6-8,10H,2-3,5,9H2,1H3/t15-/m0/s1
InChIKeyRVALETGTOALZQO-HNNXBMFYSA-N
XLogP4.09
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(1R)-1-methylcyclohept-2-en-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(1R)-1-methylcyclohept-2-en-1-yl]benzonitrile (CID 169282463) is 2-fluoro-5-[(1R)-1-methylcyclohept-2-en-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(1R)-1-methylcyclohept-2-en-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(1R)-1-methylcyclohept-2-en-1-yl]benzonitrile is C[C@]1(c2ccc(F)c(C#N)c2)C=CCCCC1.
What is the InChIKey of 2-fluoro-5-[(1R)-1-methylcyclohept-2-en-1-yl]benzonitrile?
The InChIKey is RVALETGTOALZQO-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H16FN/c1-15(8-4-2-3-5-9-15)13-6-7-14(16)12(10-13)11-17/h4,6-8,10H,2-3,5,9H2,1H3/t15-/m0/s1.
What are the key properties of 2-fluoro-5-[(1R)-1-methylcyclohept-2-en-1-yl]benzonitrile?
2-fluoro-5-[(1R)-1-methylcyclohept-2-en-1-yl]benzonitrile has a molecular weight of 229.30 g/mol, XLogP of 4.09, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(1R)-1-methylcyclohept-2-en-1-yl]benzonitrile is sourced from PubChem (CID 169282463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).