(E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile

C14H9ClFNS — CID 55162860

IUPAC(E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESCc1cc(/C(Cl)=C(/C#N)c2cccs2)ccc1F
InChIInChI=1S/C14H9ClFNS/c1-9-7-10(4-5-12(9)16)14(15)11(8-17)13-3-2-6-18-13/h2-7H,1H3/b14-11+
InChIKeyKQYWTRWRNIPKTM-SDNWHVSQSA-N
MW277.75 g/mol
LogP4.83
Rot. Bonds2

About (E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile

(E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 55162860) has the molecular formula C14H9ClFNS and a molecular weight of 277.75 g/mol. Its IUPAC name is (E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
PubChem CID55162860
Molecular FormulaC14H9ClFNS
Molecular Weight277.75 g/mol
Exact Mass277.01
IUPAC Name(E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESCc1cc(/C(Cl)=C(/C#N)c2cccs2)ccc1F
InChIInChI=1S/C14H9ClFNS/c1-9-7-10(4-5-12(9)16)14(15)11(8-17)13-3-2-6-18-13/h2-7H,1H3/b14-11+
InChIKeyKQYWTRWRNIPKTM-SDNWHVSQSA-N
XLogP4.83
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile (CID 55162860) is (E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile is Cc1cc(/C(Cl)=C(/C#N)c2cccs2)ccc1F.
What is the InChIKey of (E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is KQYWTRWRNIPKTM-SDNWHVSQSA-N. The full InChI is InChI=1S/C14H9ClFNS/c1-9-7-10(4-5-12(9)16)14(15)11(8-17)13-3-2-6-18-13/h2-7H,1H3/b14-11+.
What are the key properties of (E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile?
(E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 277.75 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 55162860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).