3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide

C13H16FNO2 — CID 77037539

IUPAC3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
SMILESCC(O)CCNC(=O)C=Cc1cccc(F)c1
InChIInChI=1S/C13H16FNO2/c1-10(16)7-8-15-13(17)6-5-11-3-2-4-12(14)9-11/h2-6,9-10,16H,7-8H2,1H3,(H,15,17)
InChIKeyTWJVQRHOWDNRMJ-UHFFFAOYSA-N
MW237.27 g/mol
LogP1.73
Rot. Bonds5

About 3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide

3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide (PubChem CID 77037539) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
PubChem CID77037539
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide
SMILESCC(O)CCNC(=O)C=Cc1cccc(F)c1
InChIInChI=1S/C13H16FNO2/c1-10(16)7-8-15-13(17)6-5-11-3-2-4-12(14)9-11/h2-6,9-10,16H,7-8H2,1H3,(H,15,17)
InChIKeyTWJVQRHOWDNRMJ-UHFFFAOYSA-N
XLogP1.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluorophenyl)-N-(3-hydroxybutyl)but-3-enamide
CID 111779537
(E)-3-(3-fluorophenyl)-N-[2-(4-propan-2-ylphenyl)ethyl]prop-2-enamide
CID 7916981
N-(2-amino-2-oxoethyl)-3-(3-fluorophenyl)prop-2-enamide
CID 78911945
(E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932618
(E)-N-[4-(dimethylamino)butyl]-3-(3-fluorophenyl)prop-2-enamide
CID 84563566
3-(3-fluorophenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 4810838
(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 115344348
(E)-N-[2-(4-ethoxyphenoxy)ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 9022525
3-[4-chloro-3-(trifluoromethyl)phenyl]-N-(3-hydroxybutyl)prop-2-enamide
CID 111429005
(2S,3R)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 93302646
(E)-N-[3-[benzyl(methyl)amino]propyl]-3-(3-fluorophenyl)prop-2-enamide
CID 46540605
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide
CID 104857440

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide?
The IUPAC name of 3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide (CID 77037539) is 3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide.
What is the SMILES notation for 3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide?
The canonical SMILES for 3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide is CC(O)CCNC(=O)C=Cc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide?
The InChIKey is TWJVQRHOWDNRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-10(16)7-8-15-13(17)6-5-11-3-2-4-12(14)9-11/h2-6,9-10,16H,7-8H2,1H3,(H,15,17).
What are the key properties of 3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide?
3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide has a molecular weight of 237.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-N-(3-hydroxybutyl)prop-2-enamide is sourced from PubChem (CID 77037539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).