1-(3,5-difluorophenyl)cyclopent-3-ene-1-carbonitrile

C12H9F2N — CID 65353027

IUPAC1-(3,5-difluorophenyl)cyclopent-3-ene-1-carbonitrile
SMILESN#CC1(c2cc(F)cc(F)c2)CC=CC1
InChIInChI=1S/C12H9F2N/c13-10-5-9(6-11(14)7-10)12(8-15)3-1-2-4-12/h1-2,5-7H,3-4H2
InChIKeyPHQDKNXWWVRVPT-UHFFFAOYSA-N
MW205.21 g/mol
LogP3.08
Rot. Bonds1

About 1-(3,5-difluorophenyl)cyclopent-3-ene-1-carbonitrile

1-(3,5-difluorophenyl)cyclopent-3-ene-1-carbonitrile (PubChem CID 65353027) has the molecular formula C12H9F2N and a molecular weight of 205.21 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)cyclopent-3-ene-1-carbonitrile.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)cyclopent-3-ene-1-carbonitrile
PubChem CID65353027
Molecular FormulaC12H9F2N
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name1-(3,5-difluorophenyl)cyclopent-3-ene-1-carbonitrile
SMILESN#CC1(c2cc(F)cc(F)c2)CC=CC1
InChIInChI=1S/C12H9F2N/c13-10-5-9(6-11(14)7-10)12(8-15)3-1-2-4-12/h1-2,5-7H,3-4H2
InChIKeyPHQDKNXWWVRVPT-UHFFFAOYSA-N
XLogP3.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 53.08
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 1-(3,5-difluorophenyl)cyclopent-3-ene-1-carbonitrile?
The IUPAC name of 1-(3,5-difluorophenyl)cyclopent-3-ene-1-carbonitrile (CID 65353027) is 1-(3,5-difluorophenyl)cyclopent-3-ene-1-carbonitrile.
What is the SMILES notation for 1-(3,5-difluorophenyl)cyclopent-3-ene-1-carbonitrile?
The canonical SMILES for 1-(3,5-difluorophenyl)cyclopent-3-ene-1-carbonitrile is N#CC1(c2cc(F)cc(F)c2)CC=CC1.
What is the InChIKey of 1-(3,5-difluorophenyl)cyclopent-3-ene-1-carbonitrile?
The InChIKey is PHQDKNXWWVRVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N/c13-10-5-9(6-11(14)7-10)12(8-15)3-1-2-4-12/h1-2,5-7H,3-4H2.
What are the key properties of 1-(3,5-difluorophenyl)cyclopent-3-ene-1-carbonitrile?
1-(3,5-difluorophenyl)cyclopent-3-ene-1-carbonitrile has a molecular weight of 205.21 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)cyclopent-3-ene-1-carbonitrile is sourced from PubChem (CID 65353027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).