2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile

C16H13ClFNO2 — CID 82789109

IUPAC2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
SMILESCc1oc(C)c(C(=O)C(C#N)c2cccc(Cl)c2F)c1C
InChIInChI=1S/C16H13ClFNO2/c1-8-9(2)21-10(3)14(8)16(20)12(7-19)11-5-4-6-13(17)15(11)18/h4-6,12H,1-3H3
InChIKeyRMZZCPPQZYMBEP-UHFFFAOYSA-N
MW305.74 g/mol
LogP4.49
Rot. Bonds3

About 2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile

2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile (PubChem CID 82789109) has the molecular formula C16H13ClFNO2 and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
PubChem CID82789109
Molecular FormulaC16H13ClFNO2
Molecular Weight305.74 g/mol
Exact Mass305.06
IUPAC Name2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
SMILESCc1oc(C)c(C(=O)C(C#N)c2cccc(Cl)c2F)c1C
InChIInChI=1S/C16H13ClFNO2/c1-8-9(2)21-10(3)14(8)16(20)12(7-19)11-5-4-6-13(17)15(11)18/h4-6,12H,1-3H3
InChIKeyRMZZCPPQZYMBEP-UHFFFAOYSA-N
XLogP4.49
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65153338
2-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65152993
2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65152944
3-oxo-2-pyridin-2-yl-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 47179848
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-(4-chloro-2-fluorophenyl)-3-oxopropanenitrile
CID 82788937
2-(3-chloro-2-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
CID 82789117
2-(3-chloro-2-fluorophenyl)-3-(2,5-dichlorothiophen-3-yl)-3-oxopropanenitrile
CID 107962551
2-(3-chloro-2-fluorophenyl)-4-methyl-4-methylsulfonyl-3-oxopentanenitrile
CID 82802441
2-(3-chloro-2-fluorophenyl)-4-methylsulfonyl-3-oxopentanenitrile
CID 104519621
3-(3-chloro-2-fluorophenyl)-2-(2-methoxyphenyl)-3-oxopropanenitrile
CID 81265843

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile (CID 82789109) is 2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile is Cc1oc(C)c(C(=O)C(C#N)c2cccc(Cl)c2F)c1C.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile?
The InChIKey is RMZZCPPQZYMBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO2/c1-8-9(2)21-10(3)14(8)16(20)12(7-19)11-5-4-6-13(17)15(11)18/h4-6,12H,1-3H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile?
2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile has a molecular weight of 305.74 g/mol, XLogP of 4.49, 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-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile is sourced from PubChem (CID 82789109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).