2-(4,4-difluorocyclohexyl)acetonitrile

C8H11F2N — CID 66859332

IUPAC2-(4,4-difluorocyclohexyl)acetonitrile
SMILESN#CCC1CCC(F)(F)CC1
InChIInChI=1S/C8H11F2N/c9-8(10)4-1-7(2-5-8)3-6-11/h7H,1-5H2
InChIKeyYCPSRZKMHXVJDI-UHFFFAOYSA-N
MW159.18 g/mol
LogP2.73
Rot. Bonds1

About 2-(4,4-difluorocyclohexyl)acetonitrile

2-(4,4-difluorocyclohexyl)acetonitrile (PubChem CID 66859332) has the molecular formula C8H11F2N and a molecular weight of 159.18 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)acetonitrile.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)acetonitrile
PubChem CID66859332
Molecular FormulaC8H11F2N
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name2-(4,4-difluorocyclohexyl)acetonitrile
SMILESN#CCC1CCC(F)(F)CC1
InChIInChI=1S/C8H11F2N/c9-8(10)4-1-7(2-5-8)3-6-11/h7H,1-5H2
InChIKeyYCPSRZKMHXVJDI-UHFFFAOYSA-N
XLogP2.73
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)acetonitrile?
The IUPAC name of 2-(4,4-difluorocyclohexyl)acetonitrile (CID 66859332) is 2-(4,4-difluorocyclohexyl)acetonitrile.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)acetonitrile?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)acetonitrile is N#CCC1CCC(F)(F)CC1.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)acetonitrile?
The InChIKey is YCPSRZKMHXVJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2N/c9-8(10)4-1-7(2-5-8)3-6-11/h7H,1-5H2.
What are the key properties of 2-(4,4-difluorocyclohexyl)acetonitrile?
2-(4,4-difluorocyclohexyl)acetonitrile has a molecular weight of 159.18 g/mol, XLogP of 2.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)acetonitrile is sourced from PubChem (CID 66859332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).