4,4-bis(fluoromethyl)cyclobut-2-ene-1-carbonitrile

C7H7F2N — CID 174912149

IUPAC4,4-bis(fluoromethyl)cyclobut-2-ene-1-carbonitrile
SMILESN#CC1C=CC1(CF)CF
InChIInChI=1S/C7H7F2N/c8-4-7(5-9)2-1-6(7)3-10/h1-2,6H,4-5H2
InChIKeyNBTUOODETOPOSW-UHFFFAOYSA-N
MW143.14 g/mol
LogP1.62
Rot. Bonds2

About 4,4-bis(fluoromethyl)cyclobut-2-ene-1-carbonitrile

4,4-bis(fluoromethyl)cyclobut-2-ene-1-carbonitrile (PubChem CID 174912149) has the molecular formula C7H7F2N and a molecular weight of 143.14 g/mol. Its IUPAC name is 4,4-bis(fluoromethyl)cyclobut-2-ene-1-carbonitrile.

Molecular Properties

Compound Name4,4-bis(fluoromethyl)cyclobut-2-ene-1-carbonitrile
PubChem CID174912149
Molecular FormulaC7H7F2N
Molecular Weight143.14 g/mol
Exact Mass143.05
IUPAC Name4,4-bis(fluoromethyl)cyclobut-2-ene-1-carbonitrile
SMILESN#CC1C=CC1(CF)CF
InChIInChI=1S/C7H7F2N/c8-4-7(5-9)2-1-6(7)3-10/h1-2,6H,4-5H2
InChIKeyNBTUOODETOPOSW-UHFFFAOYSA-N
XLogP1.62
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 51.62
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 4,4-bis(fluoromethyl)cyclobut-2-ene-1-carbonitrile?
The IUPAC name of 4,4-bis(fluoromethyl)cyclobut-2-ene-1-carbonitrile (CID 174912149) is 4,4-bis(fluoromethyl)cyclobut-2-ene-1-carbonitrile.
What is the SMILES notation for 4,4-bis(fluoromethyl)cyclobut-2-ene-1-carbonitrile?
The canonical SMILES for 4,4-bis(fluoromethyl)cyclobut-2-ene-1-carbonitrile is N#CC1C=CC1(CF)CF.
What is the InChIKey of 4,4-bis(fluoromethyl)cyclobut-2-ene-1-carbonitrile?
The InChIKey is NBTUOODETOPOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N/c8-4-7(5-9)2-1-6(7)3-10/h1-2,6H,4-5H2.
What are the key properties of 4,4-bis(fluoromethyl)cyclobut-2-ene-1-carbonitrile?
4,4-bis(fluoromethyl)cyclobut-2-ene-1-carbonitrile has a molecular weight of 143.14 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(fluoromethyl)cyclobut-2-ene-1-carbonitrile is sourced from PubChem (CID 174912149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).