1-(cyanomethyl)-4,4-difluorocyclohexane-1-carbonitrile

C9H10F2N2 — CID 118366557

IUPAC1-(cyanomethyl)-4,4-difluorocyclohexane-1-carbonitrile
SMILESN#CCC1(C#N)CCC(F)(F)CC1
InChIInChI=1S/C9H10F2N2/c10-9(11)3-1-8(7-13,2-4-9)5-6-12/h1-5H2
InChIKeyZNUYLNPYQOPSOJ-UHFFFAOYSA-N
MW184.19 g/mol
LogP2.62
Rot. Bonds1

About 1-(cyanomethyl)-4,4-difluorocyclohexane-1-carbonitrile

1-(cyanomethyl)-4,4-difluorocyclohexane-1-carbonitrile (PubChem CID 118366557) has the molecular formula C9H10F2N2 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1-(cyanomethyl)-4,4-difluorocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(cyanomethyl)-4,4-difluorocyclohexane-1-carbonitrile
PubChem CID118366557
Molecular FormulaC9H10F2N2
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name1-(cyanomethyl)-4,4-difluorocyclohexane-1-carbonitrile
SMILESN#CCC1(C#N)CCC(F)(F)CC1
InChIInChI=1S/C9H10F2N2/c10-9(11)3-1-8(7-13,2-4-9)5-6-12/h1-5H2
InChIKeyZNUYLNPYQOPSOJ-UHFFFAOYSA-N
XLogP2.62
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-4,4-difluorocyclohexane-1-carbonitrile?
The IUPAC name of 1-(cyanomethyl)-4,4-difluorocyclohexane-1-carbonitrile (CID 118366557) is 1-(cyanomethyl)-4,4-difluorocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(cyanomethyl)-4,4-difluorocyclohexane-1-carbonitrile?
The canonical SMILES for 1-(cyanomethyl)-4,4-difluorocyclohexane-1-carbonitrile is N#CCC1(C#N)CCC(F)(F)CC1.
What is the InChIKey of 1-(cyanomethyl)-4,4-difluorocyclohexane-1-carbonitrile?
The InChIKey is ZNUYLNPYQOPSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2/c10-9(11)3-1-8(7-13,2-4-9)5-6-12/h1-5H2.
What are the key properties of 1-(cyanomethyl)-4,4-difluorocyclohexane-1-carbonitrile?
1-(cyanomethyl)-4,4-difluorocyclohexane-1-carbonitrile has a molecular weight of 184.19 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-4,4-difluorocyclohexane-1-carbonitrile is sourced from PubChem (CID 118366557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).