3-methylidene-1-(trifluoromethyl)cyclobutane-1-carbonitrile

C7H6F3N — CID 67145392

IUPAC3-methylidene-1-(trifluoromethyl)cyclobutane-1-carbonitrile
SMILESC=C1CC(C#N)(C(F)(F)F)C1
InChIInChI=1S/C7H6F3N/c1-5-2-6(3-5,4-11)7(8,9)10/h1-3H2
InChIKeyAEKCXHAMCVJMIP-UHFFFAOYSA-N
MW161.13 g/mol
LogP2.41
Rot. Bonds

About 3-methylidene-1-(trifluoromethyl)cyclobutane-1-carbonitrile

3-methylidene-1-(trifluoromethyl)cyclobutane-1-carbonitrile (PubChem CID 67145392) has the molecular formula C7H6F3N and a molecular weight of 161.13 g/mol. Its IUPAC name is 3-methylidene-1-(trifluoromethyl)cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-methylidene-1-(trifluoromethyl)cyclobutane-1-carbonitrile
PubChem CID67145392
Molecular FormulaC7H6F3N
Molecular Weight161.13 g/mol
Exact Mass161.05
IUPAC Name3-methylidene-1-(trifluoromethyl)cyclobutane-1-carbonitrile
SMILESC=C1CC(C#N)(C(F)(F)F)C1
InChIInChI=1S/C7H6F3N/c1-5-2-6(3-5,4-11)7(8,9)10/h1-3H2
InChIKeyAEKCXHAMCVJMIP-UHFFFAOYSA-N
XLogP2.41
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.13
LogP ≤ 52.41
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-methylidene-1-(trifluoromethyl)cyclobutane-1-carbonitrile?
The IUPAC name of 3-methylidene-1-(trifluoromethyl)cyclobutane-1-carbonitrile (CID 67145392) is 3-methylidene-1-(trifluoromethyl)cyclobutane-1-carbonitrile.
What is the SMILES notation for 3-methylidene-1-(trifluoromethyl)cyclobutane-1-carbonitrile?
The canonical SMILES for 3-methylidene-1-(trifluoromethyl)cyclobutane-1-carbonitrile is C=C1CC(C#N)(C(F)(F)F)C1.
What is the InChIKey of 3-methylidene-1-(trifluoromethyl)cyclobutane-1-carbonitrile?
The InChIKey is AEKCXHAMCVJMIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N/c1-5-2-6(3-5,4-11)7(8,9)10/h1-3H2.
What are the key properties of 3-methylidene-1-(trifluoromethyl)cyclobutane-1-carbonitrile?
3-methylidene-1-(trifluoromethyl)cyclobutane-1-carbonitrile has a molecular weight of 161.13 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-(trifluoromethyl)cyclobutane-1-carbonitrile is sourced from PubChem (CID 67145392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).