3,5-difluoro-4-methylidenecyclohexane-1-carbonitrile

C8H9F2N — CID 91265103

IUPAC3,5-difluoro-4-methylidenecyclohexane-1-carbonitrile
SMILESC=C1C(F)CC(C#N)CC1F
InChIInChI=1S/C8H9F2N/c1-5-7(9)2-6(4-11)3-8(5)10/h6-8H,1-3H2
InChIKeyXBPGCFIONOIDLT-UHFFFAOYSA-N
MW157.16 g/mol
LogP2.15
Rot. Bonds

About 3,5-difluoro-4-methylidenecyclohexane-1-carbonitrile

3,5-difluoro-4-methylidenecyclohexane-1-carbonitrile (PubChem CID 91265103) has the molecular formula C8H9F2N and a molecular weight of 157.16 g/mol. Its IUPAC name is 3,5-difluoro-4-methylidenecyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3,5-difluoro-4-methylidenecyclohexane-1-carbonitrile
PubChem CID91265103
Molecular FormulaC8H9F2N
Molecular Weight157.16 g/mol
Exact Mass157.07
IUPAC Name3,5-difluoro-4-methylidenecyclohexane-1-carbonitrile
SMILESC=C1C(F)CC(C#N)CC1F
InChIInChI=1S/C8H9F2N/c1-5-7(9)2-6(4-11)3-8(5)10/h6-8H,1-3H2
InChIKeyXBPGCFIONOIDLT-UHFFFAOYSA-N
XLogP2.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.16
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-methylidenecyclohexane-1-carbonitrile?
The IUPAC name of 3,5-difluoro-4-methylidenecyclohexane-1-carbonitrile (CID 91265103) is 3,5-difluoro-4-methylidenecyclohexane-1-carbonitrile.
What is the SMILES notation for 3,5-difluoro-4-methylidenecyclohexane-1-carbonitrile?
The canonical SMILES for 3,5-difluoro-4-methylidenecyclohexane-1-carbonitrile is C=C1C(F)CC(C#N)CC1F.
What is the InChIKey of 3,5-difluoro-4-methylidenecyclohexane-1-carbonitrile?
The InChIKey is XBPGCFIONOIDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F2N/c1-5-7(9)2-6(4-11)3-8(5)10/h6-8H,1-3H2.
What are the key properties of 3,5-difluoro-4-methylidenecyclohexane-1-carbonitrile?
3,5-difluoro-4-methylidenecyclohexane-1-carbonitrile has a molecular weight of 157.16 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-methylidenecyclohexane-1-carbonitrile is sourced from PubChem (CID 91265103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).