1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile

C15H17ClFN — CID 103051008

IUPAC1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(Cc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C15H17ClFN/c1-11-4-6-15(10-18,7-5-11)9-12-8-13(16)2-3-14(12)17/h2-3,8,11H,4-7,9H2,1H3
InChIKeyNEJTWVBAHBNSJG-UHFFFAOYSA-N
MW265.76 g/mol
LogP4.74
Rot. Bonds2

About 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile

1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile (PubChem CID 103051008) has the molecular formula C15H17ClFN and a molecular weight of 265.76 g/mol. Its IUPAC name is 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
PubChem CID103051008
Molecular FormulaC15H17ClFN
Molecular Weight265.76 g/mol
Exact Mass265.10
IUPAC Name1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)(Cc2cc(Cl)ccc2F)CC1
InChIInChI=1S/C15H17ClFN/c1-11-4-6-15(10-18,7-5-11)9-12-8-13(16)2-3-14(12)17/h2-3,8,11H,4-7,9H2,1H3
InChIKeyNEJTWVBAHBNSJG-UHFFFAOYSA-N
XLogP4.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.76
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile (CID 103051008) is 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)(Cc2cc(Cl)ccc2F)CC1.
What is the InChIKey of 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile?
The InChIKey is NEJTWVBAHBNSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN/c1-11-4-6-15(10-18,7-5-11)9-12-8-13(16)2-3-14(12)17/h2-3,8,11H,4-7,9H2,1H3.
What are the key properties of 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile?
1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile has a molecular weight of 265.76 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 103051008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).