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

C16H13ClFNO2 — CID 65152993

IUPAC2-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
SMILESCc1oc(C)c(C(=O)C(C#N)c2ccc(F)cc2Cl)c1C
InChIInChI=1S/C16H13ClFNO2/c1-8-9(2)21-10(3)15(8)16(20)13(7-19)12-5-4-11(18)6-14(12)17/h4-6,13H,1-3H3
InChIKeyDZZCFOWQWRROFL-UHFFFAOYSA-N
MW305.74 g/mol
LogP4.49
Rot. Bonds3

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

2-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile (PubChem CID 65152993) has the molecular formula C16H13ClFNO2 and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
PubChem CID65152993
Molecular FormulaC16H13ClFNO2
Molecular Weight305.74 g/mol
Exact Mass305.06
IUPAC Name2-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
SMILESCc1oc(C)c(C(=O)C(C#N)c2ccc(F)cc2Cl)c1C
InChIInChI=1S/C16H13ClFNO2/c1-8-9(2)21-10(3)15(8)16(20)13(7-19)12-5-4-11(18)6-14(12)17/h4-6,13H,1-3H3
InChIKeyDZZCFOWQWRROFL-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

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Related Compounds

2-(3-chloro-2-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 82789109
2-(2,6-dichlorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65153338
2-(2-chloro-4-fluorophenyl)-3-(2-methylphenyl)-3-oxopropanenitrile
CID 63037247
2-(2-chloro-4-fluorophenyl)-3-(3-methylphenyl)-3-oxopropanenitrile
CID 63037593
2-(2-bromophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile
CID 65152944
2-(2-chloro-4-fluorophenyl)-3-oxohexanenitrile
CID 63038645
2-(2-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)-3-oxopropanenitrile
CID 63037595
(2-chloro-5-fluorophenyl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 105396746
2-(2-chloro-4-fluorophenyl)-3-(5-nitrofuran-2-yl)-3-oxopropanenitrile
CID 63037076
3-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)-3-oxopropanenitrile
CID 64559524
3-(2-bromo-4-chlorophenyl)-2-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile
CID 107988524
2-(2-chloro-4-fluorophenyl)-3-(3-iodophenyl)-3-oxopropanenitrile
CID 63036194

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile (CID 65152993) is 2-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile is Cc1oc(C)c(C(=O)C(C#N)c2ccc(F)cc2Cl)c1C.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile?
The InChIKey is DZZCFOWQWRROFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO2/c1-8-9(2)21-10(3)15(8)16(20)13(7-19)12-5-4-11(18)6-14(12)17/h4-6,13H,1-3H3.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile?
2-(2-chloro-4-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-(2-chloro-4-fluorophenyl)-3-oxo-3-(2,4,5-trimethylfuran-3-yl)propanenitrile is sourced from PubChem (CID 65152993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).