1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile

C13H13F2N — CID 66685213

IUPAC1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile
SMILESN#CC1(c2ccc(F)c(F)c2)CCCCC1
InChIInChI=1S/C13H13F2N/c14-11-5-4-10(8-12(11)15)13(9-16)6-2-1-3-7-13/h4-5,8H,1-3,6-7H2
InChIKeyUJXVASZCOADOKY-UHFFFAOYSA-N
MW221.25 g/mol
LogP3.69
Rot. Bonds1

About 1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile

1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile (PubChem CID 66685213) has the molecular formula C13H13F2N and a molecular weight of 221.25 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile
PubChem CID66685213
Molecular FormulaC13H13F2N
Molecular Weight221.25 g/mol
Exact Mass221.10
IUPAC Name1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile
SMILESN#CC1(c2ccc(F)c(F)c2)CCCCC1
InChIInChI=1S/C13H13F2N/c14-11-5-4-10(8-12(11)15)13(9-16)6-2-1-3-7-13/h4-5,8H,1-3,6-7H2
InChIKeyUJXVASZCOADOKY-UHFFFAOYSA-N
XLogP3.69
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile (CID 66685213) is 1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile is N#CC1(c2ccc(F)c(F)c2)CCCCC1.
What is the InChIKey of 1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile?
The InChIKey is UJXVASZCOADOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N/c14-11-5-4-10(8-12(11)15)13(9-16)6-2-1-3-7-13/h4-5,8H,1-3,6-7H2.
What are the key properties of 1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile?
1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile has a molecular weight of 221.25 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 66685213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).