3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile

C15H8ClF2N — CID 76922610

IUPAC3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile
SMILESN#CC(=C(Cl)c1cc(F)ccc1F)c1ccccc1
InChIInChI=1S/C15H8ClF2N/c16-15(12-8-11(17)6-7-14(12)18)13(9-19)10-4-2-1-3-5-10/h1-8H
InChIKeyPBQVNCSRCJCHKV-UHFFFAOYSA-N
MW275.69 g/mol
LogP4.60
Rot. Bonds2

About 3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile

3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile (PubChem CID 76922610) has the molecular formula C15H8ClF2N and a molecular weight of 275.69 g/mol. Its IUPAC name is 3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile
PubChem CID76922610
Molecular FormulaC15H8ClF2N
Molecular Weight275.69 g/mol
Exact Mass275.03
IUPAC Name3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile
SMILESN#CC(=C(Cl)c1cc(F)ccc1F)c1ccccc1
InChIInChI=1S/C15H8ClF2N/c16-15(12-8-11(17)6-7-14(12)18)13(9-19)10-4-2-1-3-5-10/h1-8H
InChIKeyPBQVNCSRCJCHKV-UHFFFAOYSA-N
XLogP4.60
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of 3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile (CID 76922610) is 3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for 3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile is N#CC(=C(Cl)c1cc(F)ccc1F)c1ccccc1.
What is the InChIKey of 3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile?
The InChIKey is PBQVNCSRCJCHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF2N/c16-15(12-8-11(17)6-7-14(12)18)13(9-19)10-4-2-1-3-5-10/h1-8H.
What are the key properties of 3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile?
3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile has a molecular weight of 275.69 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(2,5-difluorophenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 76922610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).