2-(2-chloro-6-fluorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile

C17H14ClFN2 — CID 123415374

IUPAC2-(2-chloro-6-fluorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
SMILESCN(C)c1ccc(C=C(C#N)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H14ClFN2/c1-21(2)14-8-6-12(7-9-14)10-13(11-20)17-15(18)4-3-5-16(17)19/h3-10H,1-2H3
InChIKeyUIIDEBGEMPOSCY-UHFFFAOYSA-N
MW300.76 g/mol
LogP4.61
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile

2-(2-chloro-6-fluorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile (PubChem CID 123415374) has the molecular formula C17H14ClFN2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
PubChem CID123415374
Molecular FormulaC17H14ClFN2
Molecular Weight300.76 g/mol
Exact Mass300.08
IUPAC Name2-(2-chloro-6-fluorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile
SMILESCN(C)c1ccc(C=C(C#N)c2c(F)cccc2Cl)cc1
InChIInChI=1S/C17H14ClFN2/c1-21(2)14-8-6-12(7-9-14)10-13(11-20)17-15(18)4-3-5-16(17)19/h3-10H,1-2H3
InChIKeyUIIDEBGEMPOSCY-UHFFFAOYSA-N
XLogP4.61
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 2-(2-chloro-6-fluorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile (CID 123415374) is 2-(2-chloro-6-fluorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile is CN(C)c1ccc(C=C(C#N)c2c(F)cccc2Cl)cc1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
The InChIKey is UIIDEBGEMPOSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2/c1-21(2)14-8-6-12(7-9-14)10-13(11-20)17-15(18)4-3-5-16(17)19/h3-10H,1-2H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile?
2-(2-chloro-6-fluorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile has a molecular weight of 300.76 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-3-[4-(dimethylamino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 123415374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).