(E)-3-(3,3-difluorocyclopentyl)prop-2-enenitrile

C8H9F2N — CID 121427662

IUPAC(E)-3-(3,3-difluorocyclopentyl)prop-2-enenitrile
SMILESN#C/C=C/C1CCC(F)(F)C1
InChIInChI=1S/C8H9F2N/c9-8(10)4-3-7(6-8)2-1-5-11/h1-2,7H,3-4,6H2/b2-1+
InChIKeyQNXAACAFWJHNBD-OWOJBTEDSA-N
MW157.16 g/mol
LogP2.50
Rot. Bonds1

About (E)-3-(3,3-difluorocyclopentyl)prop-2-enenitrile

(E)-3-(3,3-difluorocyclopentyl)prop-2-enenitrile (PubChem CID 121427662) has the molecular formula C8H9F2N and a molecular weight of 157.16 g/mol. Its IUPAC name is (E)-3-(3,3-difluorocyclopentyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,3-difluorocyclopentyl)prop-2-enenitrile
PubChem CID121427662
Molecular FormulaC8H9F2N
Molecular Weight157.16 g/mol
Exact Mass157.07
IUPAC Name(E)-3-(3,3-difluorocyclopentyl)prop-2-enenitrile
SMILESN#C/C=C/C1CCC(F)(F)C1
InChIInChI=1S/C8H9F2N/c9-8(10)4-3-7(6-8)2-1-5-11/h1-2,7H,3-4,6H2/b2-1+
InChIKeyQNXAACAFWJHNBD-OWOJBTEDSA-N
XLogP2.50
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.16
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,3-difluorocyclopentyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,3-difluorocyclopentyl)prop-2-enenitrile (CID 121427662) is (E)-3-(3,3-difluorocyclopentyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,3-difluorocyclopentyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,3-difluorocyclopentyl)prop-2-enenitrile is N#C/C=C/C1CCC(F)(F)C1.
What is the InChIKey of (E)-3-(3,3-difluorocyclopentyl)prop-2-enenitrile?
The InChIKey is QNXAACAFWJHNBD-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H9F2N/c9-8(10)4-3-7(6-8)2-1-5-11/h1-2,7H,3-4,6H2/b2-1+.
What are the key properties of (E)-3-(3,3-difluorocyclopentyl)prop-2-enenitrile?
(E)-3-(3,3-difluorocyclopentyl)prop-2-enenitrile has a molecular weight of 157.16 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,3-difluorocyclopentyl)prop-2-enenitrile is sourced from PubChem (CID 121427662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).