1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile

C16H19ClFN — CID 103051023

IUPAC1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(Cc2cc(Cl)ccc2F)C1
InChIInChI=1S/C16H19ClFN/c1-2-12-4-3-7-16(9-12,11-19)10-13-8-14(17)5-6-15(13)18/h5-6,8,12H,2-4,7,9-10H2,1H3
InChIKeyFUEPZCMGSRSSDV-UHFFFAOYSA-N
MW279.79 g/mol
LogP5.13
Rot. Bonds3

About 1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile

1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile (PubChem CID 103051023) has the molecular formula C16H19ClFN and a molecular weight of 279.79 g/mol. Its IUPAC name is 1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
PubChem CID103051023
Molecular FormulaC16H19ClFN
Molecular Weight279.79 g/mol
Exact Mass279.12
IUPAC Name1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile
SMILESCCC1CCCC(C#N)(Cc2cc(Cl)ccc2F)C1
InChIInChI=1S/C16H19ClFN/c1-2-12-4-3-7-16(9-12,11-19)10-13-8-14(17)5-6-15(13)18/h5-6,8,12H,2-4,7,9-10H2,1H3
InChIKeyFUEPZCMGSRSSDV-UHFFFAOYSA-N
XLogP5.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.79
LogP ≤ 55.13
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]-3-ethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile (CID 103051023) is 1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile is CCC1CCCC(C#N)(Cc2cc(Cl)ccc2F)C1.
What is the InChIKey of 1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile?
The InChIKey is FUEPZCMGSRSSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN/c1-2-12-4-3-7-16(9-12,11-19)10-13-8-14(17)5-6-15(13)18/h5-6,8,12H,2-4,7,9-10H2,1H3.
What are the key properties of 1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile?
1-[(5-chloro-2-fluorophenyl)methyl]-3-ethylcyclohexane-1-carbonitrile has a molecular weight of 279.79 g/mol, XLogP of 5.13, 3 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]-3-ethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 103051023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).