4-[(E)-3,3,3-trifluoroprop-1-enyl]benzonitrile

C10H6F3N — CID 10987201

IUPAC4-[(E)-3,3,3-trifluoroprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(F)(F)F)cc1
InChIInChI=1S/C10H6F3N/c11-10(12,13)6-5-8-1-3-9(7-14)4-2-8/h1-6H/b6-5+
InChIKeyNKVOAOJSIODWRV-AATRIKPKSA-N
MW197.16 g/mol
LogP3.13
Rot. Bonds1

About 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzonitrile

4-[(E)-3,3,3-trifluoroprop-1-enyl]benzonitrile (PubChem CID 10987201) has the molecular formula C10H6F3N and a molecular weight of 197.16 g/mol. Its IUPAC name is 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3,3,3-trifluoroprop-1-enyl]benzonitrile
PubChem CID10987201
Molecular FormulaC10H6F3N
Molecular Weight197.16 g/mol
Exact Mass197.05
IUPAC Name4-[(E)-3,3,3-trifluoroprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(F)(F)F)cc1
InChIInChI=1S/C10H6F3N/c11-10(12,13)6-5-8-1-3-9(7-14)4-2-8/h1-6H/b6-5+
InChIKeyNKVOAOJSIODWRV-AATRIKPKSA-N
XLogP3.13
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.16
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzonitrile (CID 10987201) is 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzonitrile is N#Cc1ccc(/C=C/C(F)(F)F)cc1.
What is the InChIKey of 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzonitrile?
The InChIKey is NKVOAOJSIODWRV-AATRIKPKSA-N. The full InChI is InChI=1S/C10H6F3N/c11-10(12,13)6-5-8-1-3-9(7-14)4-2-8/h1-6H/b6-5+.
What are the key properties of 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzonitrile?
4-[(E)-3,3,3-trifluoroprop-1-enyl]benzonitrile has a molecular weight of 197.16 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3,3,3-trifluoroprop-1-enyl]benzonitrile is sourced from PubChem (CID 10987201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).