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

C13H16FNO2 — CID 93040792

IUPAC(E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
SMILESCC[C@@H](CO)NC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C13H16FNO2/c1-2-11(9-16)15-13(17)8-7-10-5-3-4-6-12(10)14/h3-8,11,16H,2,9H2,1H3,(H,15,17)/b8-7+/t11-/m0/s1
InChIKeyAHEZDGVKNGEVLR-AEZGRPFRSA-N
MW237.27 g/mol
LogP1.73
Rot. Bonds5

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

(E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide (PubChem CID 93040792) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is (E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
PubChem CID93040792
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Name(E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
SMILESCC[C@@H](CO)NC(=O)/C=C/c1ccccc1F
InChIInChI=1S/C13H16FNO2/c1-2-11(9-16)15-13(17)8-7-10-5-3-4-6-12(10)14/h3-8,11,16H,2,9H2,1H3,(H,15,17)/b8-7+/t11-/m0/s1
InChIKeyAHEZDGVKNGEVLR-AEZGRPFRSA-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

(Z)-N-[(2R)-1-hydroxybutan-2-yl]-3-phenylprop-2-enamide
CID 92526114
methyl (2R)-2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9277808
(2R)-2-[3-(2-fluorophenyl)prop-2-enoylamino]propanoic acid
CID 78972924
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]pentanoic acid
CID 43630603
(E)-3-(2,5-dichlorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 104981592
(E)-3-(2-fluorophenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315117
(E)-3-(3-chloro-4-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide
CID 93041563
2-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]butanedioic acid
CID 78910331
3-(2-fluorophenyl)-N-[1-(4-propan-2-ylphenyl)ethyl]prop-2-enamide
CID 4634324
(E)-3-(furan-2-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 43416620
(E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 22034692
3-(2-ethoxyphenyl)-N-(1-hydroxy-4-methylpentan-2-yl)prop-2-enamide
CID 61247353

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide (CID 93040792) is (E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide is CC[C@@H](CO)NC(=O)/C=C/c1ccccc1F.
What is the InChIKey of (E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide?
The InChIKey is AHEZDGVKNGEVLR-AEZGRPFRSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-2-11(9-16)15-13(17)8-7-10-5-3-4-6-12(10)14/h3-8,11,16H,2,9H2,1H3,(H,15,17)/b8-7+/t11-/m0/s1.
What are the key properties of (E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide?
(E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]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 (E)-3-(2-fluorophenyl)-N-[(2S)-1-hydroxybutan-2-yl]prop-2-enamide is sourced from PubChem (CID 93040792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).