3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide

C13H15FN2O — CID 165346678

IUPAC3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESNC(=O)C=Cc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C13H15FN2O/c14-11-9-10(4-6-13(15)17)3-5-12(11)16-7-1-2-8-16/h3-6,9H,1-2,7-8H2,(H2,15,17)
InChIKeyKWVAFAFMVZHUSP-UHFFFAOYSA-N
MW234.27 g/mol
LogP1.92
Rot. Bonds3

About 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide

3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide (PubChem CID 165346678) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
PubChem CID165346678
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
SMILESNC(=O)C=Cc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C13H15FN2O/c14-11-9-10(4-6-13(15)17)3-5-12(11)16-7-1-2-8-16/h3-6,9H,1-2,7-8H2,(H2,15,17)
InChIKeyKWVAFAFMVZHUSP-UHFFFAOYSA-N
XLogP1.92
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-chloro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 170877762
(E)-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170876700
4-(azetidin-1-yl)-3-fluorobenzaldehyde
CID 130547544
3-(4-bromo-3-fluorophenyl)prop-2-enamide
CID 169482722
3-[4-(2-carbamoylpiperidin-1-yl)-3-fluorophenyl]prop-2-enoic acid
CID 76910209
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
(E)-3-[4-(azocan-1-yl)-3-chlorophenyl]prop-2-enoic acid
CID 81155154
(Z)-3-(4-fluoro-3-methylphenyl)prop-2-enamide
CID 55267143
(Z)-3-(3,5-dichloro-4-pyrrolidin-1-ylphenyl)prop-2-enamide
CID 170877783
(Z)-3-(4-morpholin-4-yl-3-propan-2-ylphenyl)prop-2-enamide
CID 170877788
3-[4-(azocan-1-yl)-3-methylphenyl]prop-2-enoic acid
CID 76936137
(Z)-3-(6-piperidin-1-yl-3-pyridinyl)prop-2-enamide
CID 170876950

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The IUPAC name of 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide (CID 165346678) is 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The canonical SMILES for 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide is NC(=O)C=Cc1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
The InChIKey is KWVAFAFMVZHUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-11-9-10(4-6-13(15)17)3-5-12(11)16-7-1-2-8-16/h3-6,9H,1-2,7-8H2,(H2,15,17).
What are the key properties of 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide?
3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide has a molecular weight of 234.27 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-pyrrolidin-1-ylphenyl)prop-2-enamide is sourced from PubChem (CID 165346678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).