3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile

C16H10ClF2NO — CID 82773124

IUPAC3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(C#N)C(=O)c2cc(F)c(Cl)cc2F)c1
InChIInChI=1S/C16H10ClF2NO/c1-9-3-2-4-10(5-9)12(8-20)16(21)11-6-15(19)13(17)7-14(11)18/h2-7,12H,1H3
InChIKeyIKVDQQVBRPCOSI-UHFFFAOYSA-N
MW305.71 g/mol
LogP4.42
Rot. Bonds3

About 3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile

3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile (PubChem CID 82773124) has the molecular formula C16H10ClF2NO and a molecular weight of 305.71 g/mol. Its IUPAC name is 3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
PubChem CID82773124
Molecular FormulaC16H10ClF2NO
Molecular Weight305.71 g/mol
Exact Mass305.04
IUPAC Name3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
SMILESCc1cccc(C(C#N)C(=O)c2cc(F)c(Cl)cc2F)c1
InChIInChI=1S/C16H10ClF2NO/c1-9-3-2-4-10(5-9)12(8-20)16(21)11-6-15(19)13(17)7-14(11)18/h2-7,12H,1H3
InChIKeyIKVDQQVBRPCOSI-UHFFFAOYSA-N
XLogP4.42
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromo-4-chlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 107988512
3-(3,4-dichlorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62830465
2-(2-bromophenyl)-3-(4-chloro-2,5-difluorophenyl)-3-oxopropanenitrile
CID 82771166
2-(3-chlorophenyl)-3-(2,5-dimethylphenyl)-3-oxopropanenitrile
CID 43333987
2-(3,4-dimethylphenyl)-3-(2-fluoro-5-methylphenyl)-3-oxopropanenitrile
CID 62902249
3-(2-chloro-3-fluorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 81453719
3-(2,3-dichlorophenyl)-2-(3-fluorophenyl)-3-oxopropanenitrile
CID 43334550
3-(2-chloro-4-methylphenyl)-2-(3,5-difluorophenyl)-3-oxopropanenitrile
CID 106861376
3-(2-bromo-5-methylphenyl)-2-(3-chlorophenyl)-3-oxopropanenitrile
CID 81110330
2-(3-fluorophenyl)-3-(4-methylthiophen-3-yl)-3-oxopropanenitrile
CID 79802733
(2S)-3-(1-benzofuran-3-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 129369913
3-(furan-2-yl)-2-(3-methylphenyl)-3-oxopropanenitrile
CID 62829603

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile (CID 82773124) is 3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile is Cc1cccc(C(C#N)C(=O)c2cc(F)c(Cl)cc2F)c1.
What is the InChIKey of 3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile?
The InChIKey is IKVDQQVBRPCOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2NO/c1-9-3-2-4-10(5-9)12(8-20)16(21)11-6-15(19)13(17)7-14(11)18/h2-7,12H,1H3.
What are the key properties of 3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile?
3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile has a molecular weight of 305.71 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2,5-difluorophenyl)-2-(3-methylphenyl)-3-oxopropanenitrile is sourced from PubChem (CID 82773124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).