3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide

C12H13ClFNO2 — CID 79023614

IUPAC3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
SMILESC[C@@H](CO)NC(=O)C=Cc1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFNO2/c1-8(7-16)15-12(17)6-5-9-10(13)3-2-4-11(9)14/h2-6,8,16H,7H2,1H3,(H,15,17)/t8-/m0/s1
InChIKeyMYUPNFRQXYJYOK-QMMMGPOBSA-N
MW257.69 g/mol
LogP1.99
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide

3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide (PubChem CID 79023614) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
PubChem CID79023614
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
SMILESC[C@@H](CO)NC(=O)C=Cc1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFNO2/c1-8(7-16)15-12(17)6-5-9-10(13)3-2-4-11(9)14/h2-6,8,16H,7H2,1H3,(H,15,17)/t8-/m0/s1
InChIKeyMYUPNFRQXYJYOK-QMMMGPOBSA-N
XLogP1.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 51.99
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

3-(2-chloro-6-fluorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 2932986
2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 43354105
(E)-3-(2-chloro-6-fluorophenyl)-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 83059477
(E)-3-(2-chloro-6-fluorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418406
(E)-3-(2-chloro-6-fluorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 6166283
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761
N-benzyl-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 897129
(E)-3-(2-chloro-6-fluorophenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]prop-2-enamide
CID 103856027
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103825021
(E)-N-(4-butan-2-ylphenyl)-3-(2-chloro-6-fluorophenyl)prop-2-enamide
CID 6282453
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
(E)-3-(2-chloro-6-fluorophenyl)-N-(6-hydroxyhexyl)prop-2-enamide
CID 103919047

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide (CID 79023614) is 3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide is C[C@@H](CO)NC(=O)C=Cc1c(F)cccc1Cl.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide?
The InChIKey is MYUPNFRQXYJYOK-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-8(7-16)15-12(17)6-5-9-10(13)3-2-4-11(9)14/h2-6,8,16H,7H2,1H3,(H,15,17)/t8-/m0/s1.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide?
3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide has a molecular weight of 257.69 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide is sourced from PubChem (CID 79023614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).