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

C13H5Cl3FNOS — CID 107962551

IUPAC2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(Cl)sc1Cl)c1cccc(Cl)c1F
InChIInChI=1S/C13H5Cl3FNOS/c14-9-3-1-2-6(11(9)17)8(5-18)12(19)7-4-10(15)20-13(7)16/h1-4,8H
InChIKeyGEBFYTNYRZXLMF-UHFFFAOYSA-N
MW348.61 g/mol
LogP5.34
Rot. Bonds3

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

2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile (PubChem CID 107962551) has the molecular formula C13H5Cl3FNOS and a molecular weight of 348.61 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile
PubChem CID107962551
Molecular FormulaC13H5Cl3FNOS
Molecular Weight348.61 g/mol
Exact Mass346.91
IUPAC Name2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile
SMILESN#CC(C(=O)c1cc(Cl)sc1Cl)c1cccc(Cl)c1F
InChIInChI=1S/C13H5Cl3FNOS/c14-9-3-1-2-6(11(9)17)8(5-18)12(19)7-4-10(15)20-13(7)16/h1-4,8H
InChIKeyGEBFYTNYRZXLMF-UHFFFAOYSA-N
XLogP5.34
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.61
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82788937
3-(2,5-dichlorothiophen-3-yl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 107962461
3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
CID 81265843
3-(4-bromophenyl)-2-(3-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82803339
2-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-3-oxopropanenitrile
CID 82790229
2-(3-chloro-2-fluorophenyl)-3-(3-ethyl-1-methylpyrazol-4-yl)-3-oxopropanenitrile
CID 102810601
2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 82789109
2-(2-chlorophenyl)-3-oxo-3-(2,3,4-trifluorophenyl)propanenitrile
CID 79754893
2-(3-chloro-2-fluorophenyl)-3-cycloheptyl-3-oxopropanenitrile
CID 82802088
2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519621
2-(2,4-dichlorophenyl)-3-(2,3-difluorophenyl)-3-oxopropanenitrile
CID 62649588
3-(2,3-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64560290

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile (CID 107962551) is 2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile is N#CC(C(=O)c1cc(Cl)sc1Cl)c1cccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile?
The InChIKey is GEBFYTNYRZXLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5Cl3FNOS/c14-9-3-1-2-6(11(9)17)8(5-18)12(19)7-4-10(15)20-13(7)16/h1-4,8H.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile?
2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile has a molecular weight of 348.61 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile is sourced from PubChem (CID 107962551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).