3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile

C13H6Cl2FNOS — CID 107962461

IUPAC3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(Cl)sc1Cl)c1cccc(F)c1
InChIInChI=1S/C13H6Cl2FNOS/c14-11-5-9(13(15)19-11)12(18)10(6-17)7-2-1-3-8(16)4-7/h1-5,10H
InChIKeyKABPXZLRCFVJHQ-UHFFFAOYSA-N
MW314.17 g/mol
LogP4.68
Rot. Bonds3

About 3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile

3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile (PubChem CID 107962461) has the molecular formula C13H6Cl2FNOS and a molecular weight of 314.17 g/mol. Its IUPAC name is 3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
PubChem CID107962461
Molecular FormulaC13H6Cl2FNOS
Molecular Weight314.17 g/mol
Exact Mass312.95
IUPAC Name3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(Cl)sc1Cl)c1cccc(F)c1
InChIInChI=1S/C13H6Cl2FNOS/c14-11-5-9(13(15)19-11)12(18)10(6-17)7-2-1-3-8(16)4-7/h1-5,10H
InChIKeyKABPXZLRCFVJHQ-UHFFFAOYSA-N
XLogP4.68
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile
CID 107962551
3-(2-chloro-3-fluorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 81453719
3-(2,3-dichlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334550
3-(5-chloro-2-methoxyphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43157101
2-(3-fluorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
CID 79802733
3-(3-chlorothiophen-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 80644228
3-(2,3-dimethylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334555
3-(5-bromo-2-methylphenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 65308161
3-(3-bromo-5-chlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 107954485
3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334536
3-(2-chlorophenyl)-2-(4-fluorophenyl)-3-oxopropanenitrile
CID 43334244
2-(3-fluorophenyl)-3-oxohexanenitrile
CID 43157077

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile (CID 107962461) is 3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile is N#CC(C(=O)c1cc(Cl)sc1Cl)c1cccc(F)c1.
What is the InChIKey of 3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
The InChIKey is KABPXZLRCFVJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2FNOS/c14-11-5-9(13(15)19-11)12(18)10(6-17)7-2-1-3-8(16)4-7/h1-5,10H.
What are the key properties of 3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile?
3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile has a molecular weight of 314.17 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 107962461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).