3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile

C10H7ClFN — CID 76986065

IUPAC3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(F)cc1C(Cl)=CC#N
InChIInChI=1S/C10H7ClFN/c1-7-2-3-8(12)6-9(7)10(11)4-5-13/h2-4,6H,1H3
InChIKeyWGPZHKGWLVAIGG-UHFFFAOYSA-N
MW195.62 g/mol
LogP3.24
Rot. Bonds1

About 3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile

3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile (PubChem CID 76986065) has the molecular formula C10H7ClFN and a molecular weight of 195.62 g/mol. Its IUPAC name is 3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile
PubChem CID76986065
Molecular FormulaC10H7ClFN
Molecular Weight195.62 g/mol
Exact Mass195.03
IUPAC Name3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile
SMILESCc1ccc(F)cc1C(Cl)=CC#N
InChIInChI=1S/C10H7ClFN/c1-7-2-3-8(12)6-9(7)10(11)4-5-13/h2-4,6H,1H3
InChIKeyWGPZHKGWLVAIGG-UHFFFAOYSA-N
XLogP3.24
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.62
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-chloro-3-(2,5-difluorophenyl)prop-2-enenitrile
CID 43155445
2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile
CID 76986097
3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile
CID 76922437
3-(2-bromo-4-fluorophenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922594
3-chloro-3-(2-methylsulfanylphenyl)prop-2-enenitrile
CID 79217951
(E)-3-(2,5-dimethylphenyl)but-2-enenitrile
CID 46919401
(E)-3-(dimethylamino)-1-(5-fluoro-2-methylphenyl)prop-2-en-1-one;ethane
CID 123936129
(E)-3-chloro-3-(2,4-dibromophenyl)prop-2-enenitrile
CID 107954598
(Z)-3-chloro-3-(3-chloro-4-fluorophenyl)prop-2-enenitrile
CID 82879399
(Z)-3-chloro-3-(2,6-dimethoxyphenyl)prop-2-enenitrile
CID 43155465
N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 63049129
ethane;2-(5-fluoro-2-methylphenyl)acetonitrile
CID 177006757

Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile?
The IUPAC name of 3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile (CID 76986065) is 3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile is Cc1ccc(F)cc1C(Cl)=CC#N.
What is the InChIKey of 3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile?
The InChIKey is WGPZHKGWLVAIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFN/c1-7-2-3-8(12)6-9(7)10(11)4-5-13/h2-4,6H,1H3.
What are the key properties of 3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile?
3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile has a molecular weight of 195.62 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-(5-fluoro-2-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 76986065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).