3-(3,5-difluoro-4-formylphenyl)prop-2-enenitrile

C10H5F2NO — CID 169483726

IUPAC3-(3,5-difluoro-4-formylphenyl)prop-2-enenitrile
SMILESN#CC=Cc1cc(F)c(C=O)c(F)c1
InChIInChI=1S/C10H5F2NO/c11-9-4-7(2-1-3-13)5-10(12)8(9)6-14/h1-2,4-6H
InChIKeyUKXLFPWKBNMKOH-UHFFFAOYSA-N
MW193.15 g/mol
LogP2.31
Rot. Bonds2

About 3-(3,5-difluoro-4-formylphenyl)prop-2-enenitrile

3-(3,5-difluoro-4-formylphenyl)prop-2-enenitrile (PubChem CID 169483726) has the molecular formula C10H5F2NO and a molecular weight of 193.15 g/mol. Its IUPAC name is 3-(3,5-difluoro-4-formylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,5-difluoro-4-formylphenyl)prop-2-enenitrile
PubChem CID169483726
Molecular FormulaC10H5F2NO
Molecular Weight193.15 g/mol
Exact Mass193.03
IUPAC Name3-(3,5-difluoro-4-formylphenyl)prop-2-enenitrile
SMILESN#CC=Cc1cc(F)c(C=O)c(F)c1
InChIInChI=1S/C10H5F2NO/c11-9-4-7(2-1-3-13)5-10(12)8(9)6-14/h1-2,4-6H
InChIKeyUKXLFPWKBNMKOH-UHFFFAOYSA-N
XLogP2.31
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.15
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-enyl)-2,6-difluorobenzaldehyde
CID 169463839
3-(3-fluoro-2-formylphenyl)prop-2-enenitrile
CID 169483381
3-(2-fluoro-5-formylphenyl)prop-2-enenitrile
CID 169483367
3-(4-fluoro-3,5-dimethylphenyl)prop-2-enenitrile
CID 169483304
4-(4-aminobut-1-enyl)-2,6-difluorobenzaldehyde
CID 170487241
3-(2,3,5,6-tetrafluorophenyl)prop-2-enenitrile
CID 169483649
3-(2-fluoro-6-formylphenyl)prop-2-enenitrile
CID 169483366
(E)-3-(3,5-dichlorophenyl)prop-2-enenitrile
CID 22629710
2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496067
3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile
CID 169484202
3-(3-fluoro-5-methoxyphenyl)prop-2-enenitrile
CID 169483342
(E)-3-(3,5-dimethyl-4-nitrosophenyl)prop-2-enenitrile
CID 89147123

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-4-formylphenyl)prop-2-enenitrile?
The IUPAC name of 3-(3,5-difluoro-4-formylphenyl)prop-2-enenitrile (CID 169483726) is 3-(3,5-difluoro-4-formylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,5-difluoro-4-formylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3,5-difluoro-4-formylphenyl)prop-2-enenitrile is N#CC=Cc1cc(F)c(C=O)c(F)c1.
What is the InChIKey of 3-(3,5-difluoro-4-formylphenyl)prop-2-enenitrile?
The InChIKey is UKXLFPWKBNMKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F2NO/c11-9-4-7(2-1-3-13)5-10(12)8(9)6-14/h1-2,4-6H.
What are the key properties of 3-(3,5-difluoro-4-formylphenyl)prop-2-enenitrile?
3-(3,5-difluoro-4-formylphenyl)prop-2-enenitrile has a molecular weight of 193.15 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-4-formylphenyl)prop-2-enenitrile is sourced from PubChem (CID 169483726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).