3-(3-cyano-4-fluorophenyl)prop-2-enoic acid

C10H6FNO2 — CID 53401702

IUPAC3-(3-cyano-4-fluorophenyl)prop-2-enoic acid
SMILESN#Cc1cc(C=CC(=O)O)ccc1F
InChIInChI=1S/C10H6FNO2/c11-9-3-1-7(2-4-10(13)14)5-8(9)6-12/h1-5H,(H,13,14)
InChIKeyXJTMALWOBFWNIP-UHFFFAOYSA-N
MW191.16 g/mol
LogP1.80
Rot. Bonds2

About 3-(3-cyano-4-fluorophenyl)prop-2-enoic acid

3-(3-cyano-4-fluorophenyl)prop-2-enoic acid (PubChem CID 53401702) has the molecular formula C10H6FNO2 and a molecular weight of 191.16 g/mol. Its IUPAC name is 3-(3-cyano-4-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-cyano-4-fluorophenyl)prop-2-enoic acid
PubChem CID53401702
Molecular FormulaC10H6FNO2
Molecular Weight191.16 g/mol
Exact Mass191.04
IUPAC Name3-(3-cyano-4-fluorophenyl)prop-2-enoic acid
SMILESN#Cc1cc(C=CC(=O)O)ccc1F
InChIInChI=1S/C10H6FNO2/c11-9-3-1-7(2-4-10(13)14)5-8(9)6-12/h1-5H,(H,13,14)
InChIKeyXJTMALWOBFWNIP-UHFFFAOYSA-N
XLogP1.80
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid
CID 91757423
(E)-3-(4-cyano-3-nitrophenyl)prop-2-enoic acid
CID 90150539
3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 163846327
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
(E)-3-[3-cyano-4-[2,2-difluoroethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114062960
(E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 160530317
2-fluoro-5-[(Z)-3-hydroxy-2-methylprop-1-enyl]benzonitrile
CID 107937049
(E)-3-[3-[1,1-bis(4-cyano-3-fluorophenyl)but-1-en-2-yl]phenyl]prop-2-enoic acid
CID 16740007
2-fluoro-5-[(E)-2-piperidin-4-ylethenyl]benzonitrile
CID 86730532
(E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114062944
(Z)-3-(3-cyano-4-fluorophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 114017993
(E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid
CID 68634468

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyano-4-fluorophenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-cyano-4-fluorophenyl)prop-2-enoic acid (CID 53401702) is 3-(3-cyano-4-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-cyano-4-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-cyano-4-fluorophenyl)prop-2-enoic acid is N#Cc1cc(C=CC(=O)O)ccc1F.
What is the InChIKey of 3-(3-cyano-4-fluorophenyl)prop-2-enoic acid?
The InChIKey is XJTMALWOBFWNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNO2/c11-9-3-1-7(2-4-10(13)14)5-8(9)6-12/h1-5H,(H,13,14).
What are the key properties of 3-(3-cyano-4-fluorophenyl)prop-2-enoic acid?
3-(3-cyano-4-fluorophenyl)prop-2-enoic acid has a molecular weight of 191.16 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyano-4-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 53401702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).