N-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide

C13H14ClF2NO3 — CID 58631161

IUPACN-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide
SMILESCC(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)Cl)cc1
InChIInChI=1S/C13H14ClF2NO3/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-15)17-13(20)12(14)16/h2-5,10-12,19H,6H2,1H3,(H,17,20)/t10-,11-,12?/m1/s1
InChIKeyVEONHKQDAQNDQE-XFKKCKKNSA-N
MW305.71 g/mol
LogP1.91
Rot. Bonds6

About N-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide

N-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide (PubChem CID 58631161) has the molecular formula C13H14ClF2NO3 and a molecular weight of 305.71 g/mol. Its IUPAC name is N-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide
PubChem CID58631161
Molecular FormulaC13H14ClF2NO3
Molecular Weight305.71 g/mol
Exact Mass305.06
IUPAC NameN-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide
SMILESCC(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)Cl)cc1
InChIInChI=1S/C13H14ClF2NO3/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-15)17-13(20)12(14)16/h2-5,10-12,19H,6H2,1H3,(H,17,20)/t10-,11-,12?/m1/s1
InChIKeyVEONHKQDAQNDQE-XFKKCKKNSA-N
XLogP1.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.71
LogP ≤ 51.91
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-(4-acetylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 58631081
N-[1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloroacetamide
CID 23570597
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
2-hydroxyethyl 4-[(1R,2S)-2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]benzoate
CID 58631122
N-[1-[4-(4-aminosulfanylphenyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 142806653
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[(1E)-1,4,4-triaminobuta-1,3-dien-2-yl]phenyl]propan-2-yl]acetamide
CID 142806569
[4-[2-[(2,2-dichloroacetyl)amino]-3-fluoro-1-hydroxypropyl]phenyl]imino-iminoazanium
CID 123313692
(2S)-2-fluoro-N-[(1R,2S)-3-fluoro-1-hydroxy-1-(4-sulfamoylphenyl)propan-2-yl]propanamide
CID 25155085
2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[4-(methanesulfonamidomethyl)phenyl]phenyl]propan-2-yl]acetamide
CID 78105315
N-[1-[4-(6-bromo-3-pyridinyl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-dichloroacetamide
CID 88924293
2,2-dichloro-N-[1-[4-(6-chloropyridazin-3-yl)phenyl]-3-fluoro-1-hydroxypropan-2-yl]acetamide
CID 23570506

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide?
The IUPAC name of N-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide (CID 58631161) is N-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide.
What is the SMILES notation for N-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide?
The canonical SMILES for N-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide is CC(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)Cl)cc1.
What is the InChIKey of N-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide?
The InChIKey is VEONHKQDAQNDQE-XFKKCKKNSA-N. The full InChI is InChI=1S/C13H14ClF2NO3/c1-7(18)8-2-4-9(5-3-8)11(19)10(6-15)17-13(20)12(14)16/h2-5,10-12,19H,6H2,1H3,(H,17,20)/t10-,11-,12?/m1/s1.
What are the key properties of N-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide?
N-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide has a molecular weight of 305.71 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(4-acetylphenyl)-3-fluoro-1-hydroxypropan-2-yl]-2-chloro-2-fluoroacetamide is sourced from PubChem (CID 58631161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).