3-(2-fluoro-5-formylphenyl)prop-2-enenitrile

C10H6FNO — CID 169483367

IUPAC3-(2-fluoro-5-formylphenyl)prop-2-enenitrile
SMILESN#CC=Cc1cc(C=O)ccc1F
InChIInChI=1S/C10H6FNO/c11-10-4-3-8(7-13)6-9(10)2-1-5-12/h1-4,6-7H
InChIKeyFDUNTFAXLPEXQS-UHFFFAOYSA-N
MW175.16 g/mol
LogP2.17
Rot. Bonds2

About 3-(2-fluoro-5-formylphenyl)prop-2-enenitrile

3-(2-fluoro-5-formylphenyl)prop-2-enenitrile (PubChem CID 169483367) has the molecular formula C10H6FNO and a molecular weight of 175.16 g/mol. Its IUPAC name is 3-(2-fluoro-5-formylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-fluoro-5-formylphenyl)prop-2-enenitrile
PubChem CID169483367
Molecular FormulaC10H6FNO
Molecular Weight175.16 g/mol
Exact Mass175.04
IUPAC Name3-(2-fluoro-5-formylphenyl)prop-2-enenitrile
SMILESN#CC=Cc1cc(C=O)ccc1F
InChIInChI=1S/C10H6FNO/c11-10-4-3-8(7-13)6-9(10)2-1-5-12/h1-4,6-7H
InChIKeyFDUNTFAXLPEXQS-UHFFFAOYSA-N
XLogP2.17
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.16
LogP ≤ 52.17
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

3-[2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 169483867
(E)-3-(2-fluoro-5-methoxyphenyl)prop-2-enenitrile
CID 70274102
(E)-3-(2-fluorophenyl)prop-2-enenitrile
CID 11062531
3-(3,5-difluoro-4-formylphenyl)prop-2-enenitrile
CID 169483726
3-(3-fluoro-2-formylphenyl)prop-2-enenitrile
CID 169483381
3-(2-fluoro-6-formylphenyl)prop-2-enenitrile
CID 169483366
(E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile
CID 142393352
3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 169483942
5-(3-aminoprop-1-enyl)-2-fluorobenzaldehyde
CID 169463454
3-(4-chloro-2-methylsulfanylphenyl)prop-2-enenitrile
CID 57187554
1-(2-fluoro-4-formylphenyl)cyclopropane-1-carbonitrile
CID 177016890
3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 169483865

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-formylphenyl)prop-2-enenitrile?
The IUPAC name of 3-(2-fluoro-5-formylphenyl)prop-2-enenitrile (CID 169483367) is 3-(2-fluoro-5-formylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-fluoro-5-formylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(2-fluoro-5-formylphenyl)prop-2-enenitrile is N#CC=Cc1cc(C=O)ccc1F.
What is the InChIKey of 3-(2-fluoro-5-formylphenyl)prop-2-enenitrile?
The InChIKey is FDUNTFAXLPEXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNO/c11-10-4-3-8(7-13)6-9(10)2-1-5-12/h1-4,6-7H.
What are the key properties of 3-(2-fluoro-5-formylphenyl)prop-2-enenitrile?
3-(2-fluoro-5-formylphenyl)prop-2-enenitrile has a molecular weight of 175.16 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-formylphenyl)prop-2-enenitrile is sourced from PubChem (CID 169483367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).