N-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide

C13H15ClFNO3 — CID 23570597

IUPACN-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide
SMILESCC(=O)c1ccc(C(O)C(CF)NC(=O)CCl)cc1
InChIInChI=1S/C13H15ClFNO3/c1-8(17)9-2-4-10(5-3-9)13(19)11(7-15)16-12(18)6-14/h2-5,11,13,19H,6-7H2,1H3,(H,16,18)
InChIKeyMINDPRHWCLFAJQ-UHFFFAOYSA-N
MW287.72 g/mol
LogP1.62
Rot. Bonds6

About N-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide

N-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide (PubChem CID 23570597) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is N-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide.

Molecular Properties

Compound NameN-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide
PubChem CID23570597
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC NameN-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide
SMILESCC(=O)c1ccc(C(O)C(CF)NC(=O)CCl)cc1
InChIInChI=1S/C13H15ClFNO3/c1-8(17)9-2-4-10(5-3-9)13(19)11(7-15)16-12(18)6-14/h2-5,11,13,19H,6-7H2,1H3,(H,16,18)
InChIKeyMINDPRHWCLFAJQ-UHFFFAOYSA-N
XLogP1.62
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide
CID 58631161
2-chloro-N-[3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]acetamide
CID 14597706
N-[(1R,2S)-1-[4-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 58631081
2-chloro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-pyridin-3-ylphenyl)propan-2-yl]acetamide
CID 58631163
4-[(1R)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoic acid
CID 58631113
2-chloroethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate
CID 58631060
1-[4-(dihydroxymethyl)phenyl]ethanone
CID 66714715
2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate
CID 58631122
1-[4-(2-amino-1,3-dihydroxypropyl)phenyl]ethanone
CID 23570467
[(1S)-3-fluoro-1-hydroxy-1-(4-methylsulfonylphenyl)propan-2-yl]carbamic acid
CID 175773285
N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 142806653
cyclopropyl-[4-[3-fluoro-1-hydroxy-2-(methylamino)propyl]phenyl]methanone
CID 142806562

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide?
The IUPAC name of N-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide (CID 23570597) is N-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide.
What is the SMILES notation for N-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide?
The canonical SMILES for N-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide is CC(=O)c1ccc(C(O)C(CF)NC(=O)CCl)cc1.
What is the InChIKey of N-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide?
The InChIKey is MINDPRHWCLFAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-8(17)9-2-4-10(5-3-9)13(19)11(7-15)16-12(18)6-14/h2-5,11,13,19H,6-7H2,1H3,(H,16,18).
What are the key properties of N-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide?
N-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide has a molecular weight of 287.72 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide is sourced from PubChem (CID 23570597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).