(E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide

C13H15ClFNO2 — CID 93041563

IUPAC(E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
SMILESCC[C@@H](CO)NC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFNO2/c1-2-10(8-17)16-13(18)6-4-9-3-5-12(15)11(14)7-9/h3-7,10,17H,2,8H2,1H3,(H,16,18)/b6-4+/t10-/m0/s1
InChIKeyAUFBIPVULKJQDO-RWCYGVJQSA-N
MW271.72 g/mol
LogP2.38
Rot. Bonds5

About (E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide

(E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide (PubChem CID 93041563) has the molecular formula C13H15ClFNO2 and a molecular weight of 271.72 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
PubChem CID93041563
Molecular FormulaC13H15ClFNO2
Molecular Weight271.72 g/mol
Exact Mass271.08
IUPAC Name(E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
SMILESCC[C@@H](CO)NC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H15ClFNO2/c1-2-10(8-17)16-13(18)6-4-9-3-5-12(15)11(14)7-9/h3-7,10,17H,2,8H2,1H3,(H,16,18)/b6-4+/t10-/m0/s1
InChIKeyAUFBIPVULKJQDO-RWCYGVJQSA-N
XLogP2.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 52.38
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

(E)-3-(3,5-dichlorophenyl)-N-[(2R)-1-hydroxybutan-2-yl]prop-2-enamide
CID 113351938
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(2R)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041518
(2S)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-3-methylpentanoic acid
CID 61172411
(E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981592
(2R)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975801
(Z)-N-[(2R)-1-hydroxybutan-2-yl]-3-phenylprop-2-enamide
CID 92526114
2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methoxybutanoic acid
CID 76944120
(E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93040792
(E)-3-(3-chloro-4-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103824986
(E)-3-(3-chloro-4-fluorophenyl)-N-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 9097738
[(2R)-2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937784
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 896104

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide (CID 93041563) is (E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide is CC[C@@H](CO)NC(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of (E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide?
The InChIKey is AUFBIPVULKJQDO-RWCYGVJQSA-N. The full InChI is InChI=1S/C13H15ClFNO2/c1-2-10(8-17)16-13(18)6-4-9-3-5-12(15)11(14)7-9/h3-7,10,17H,2,8H2,1H3,(H,16,18)/b6-4+/t10-/m0/s1.
What are the key properties of (E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide?
(E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide has a molecular weight of 271.72 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide is sourced from PubChem (CID 93041563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).