1-(2-fluoroanilino)-2,3-dimethylcyclohexane-1-carbonitrile

C15H19FN2 — CID 64755143

IUPAC1-(2-fluoroanilino)-2,3-dimethylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(Nc2ccccc2F)C1C
InChIInChI=1S/C15H19FN2/c1-11-6-5-9-15(10-17,12(11)2)18-14-8-4-3-7-13(14)16/h3-4,7-8,11-12,18H,5-6,9H2,1-2H3
InChIKeyRHZFNAWTXHNPFV-UHFFFAOYSA-N
MW246.33 g/mol
LogP3.96
Rot. Bonds2

About 1-(2-fluoroanilino)-2,3-dimethylcyclohexane-1-carbonitrile

1-(2-fluoroanilino)-2,3-dimethylcyclohexane-1-carbonitrile (PubChem CID 64755143) has the molecular formula C15H19FN2 and a molecular weight of 246.33 g/mol. Its IUPAC name is 1-(2-fluoroanilino)-2,3-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2-fluoroanilino)-2,3-dimethylcyclohexane-1-carbonitrile
PubChem CID64755143
Molecular FormulaC15H19FN2
Molecular Weight246.33 g/mol
Exact Mass246.15
IUPAC Name1-(2-fluoroanilino)-2,3-dimethylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(Nc2ccccc2F)C1C
InChIInChI=1S/C15H19FN2/c1-11-6-5-9-15(10-17,12(11)2)18-14-8-4-3-7-13(14)16/h3-4,7-8,11-12,18H,5-6,9H2,1-2H3
InChIKeyRHZFNAWTXHNPFV-UHFFFAOYSA-N
XLogP3.96
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroanilino)-2,3-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(2-fluoroanilino)-2,3-dimethylcyclohexane-1-carbonitrile (CID 64755143) is 1-(2-fluoroanilino)-2,3-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2-fluoroanilino)-2,3-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2-fluoroanilino)-2,3-dimethylcyclohexane-1-carbonitrile is CC1CCCC(C#N)(Nc2ccccc2F)C1C.
What is the InChIKey of 1-(2-fluoroanilino)-2,3-dimethylcyclohexane-1-carbonitrile?
The InChIKey is RHZFNAWTXHNPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2/c1-11-6-5-9-15(10-17,12(11)2)18-14-8-4-3-7-13(14)16/h3-4,7-8,11-12,18H,5-6,9H2,1-2H3.
What are the key properties of 1-(2-fluoroanilino)-2,3-dimethylcyclohexane-1-carbonitrile?
1-(2-fluoroanilino)-2,3-dimethylcyclohexane-1-carbonitrile has a molecular weight of 246.33 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroanilino)-2,3-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64755143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).