methyl 2-[(2-chlorobenzoyl)amino]-4,4,4-trifluoro-3,3-dihydroxybutanoate

C12H11ClF3NO5 — CID 67426563

IUPACmethyl 2-[(2-chlorobenzoyl)amino]-4,4,4-trifluoro-3,3-dihydroxybutanoate
SMILESCOC(=O)C(NC(=O)c1ccccc1Cl)C(O)(O)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO5/c1-22-10(19)8(11(20,21)12(14,15)16)17-9(18)6-4-2-3-5-7(6)13/h2-5,8,20-21H,1H3,(H,17,18)
InChIKeyOKMUOOIZODUMQG-UHFFFAOYSA-N
MW341.67 g/mol
LogP0.85
Rot. Bonds4

About methyl 2-[(2-chlorobenzoyl)amino]-4,4,4-trifluoro-3,3-dihydroxybutanoate

methyl 2-[(2-chlorobenzoyl)amino]-4,4,4-trifluoro-3,3-dihydroxybutanoate (PubChem CID 67426563) has the molecular formula C12H11ClF3NO5 and a molecular weight of 341.67 g/mol. Its IUPAC name is methyl 2-[(2-chlorobenzoyl)amino]-4,4,4-trifluoro-3,3-dihydroxybutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorobenzoyl)amino]-4,4,4-trifluoro-3,3-dihydroxybutanoate
PubChem CID67426563
Molecular FormulaC12H11ClF3NO5
Molecular Weight341.67 g/mol
Exact Mass341.03
IUPAC Namemethyl 2-[(2-chlorobenzoyl)amino]-4,4,4-trifluoro-3,3-dihydroxybutanoate
SMILESCOC(=O)C(NC(=O)c1ccccc1Cl)C(O)(O)C(F)(F)F
InChIInChI=1S/C12H11ClF3NO5/c1-22-10(19)8(11(20,21)12(14,15)16)17-9(18)6-4-2-3-5-7(6)13/h2-5,8,20-21H,1H3,(H,17,18)
InChIKeyOKMUOOIZODUMQG-UHFFFAOYSA-N
XLogP0.85
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.67
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-chlorophenyl)-2-fluoro-3-oxopropanoate
CID 105488730
2-[(2-chlorobenzoyl)amino]propanediamide
CID 31062751
2-chloro-N-(2,2,2-trichloro-1-hydroxyethyl)benzamide
CID 3574843
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
methyl 2-[2-[1-(2-chlorophenyl)ethylcarbamoyl]phenyl]sulfanylpropanoate
CID 55875724
N-(1-aminobutan-2-yl)-2-chlorobenzamide
CID 65193613
2-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 976730
2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-methoxyanilino)ethyl]benzamide
CID 1381280
2-chloro-N-[(1R)-2,2,2-trichloro-1-(4-methoxyanilino)ethyl]benzamide
CID 1381279
2-chloro-N-[(2S)-1-(2,4-dichlorophenyl)-1,1-difluoropropan-2-yl]benzamide
CID 125465133
2-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]benzamide
CID 8751520
2-chloro-N-(5-methylhexan-2-yl)benzamide
CID 78789541

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorobenzoyl)amino]-4,4,4-trifluoro-3,3-dihydroxybutanoate?
The IUPAC name of methyl 2-[(2-chlorobenzoyl)amino]-4,4,4-trifluoro-3,3-dihydroxybutanoate (CID 67426563) is methyl 2-[(2-chlorobenzoyl)amino]-4,4,4-trifluoro-3,3-dihydroxybutanoate.
What is the SMILES notation for methyl 2-[(2-chlorobenzoyl)amino]-4,4,4-trifluoro-3,3-dihydroxybutanoate?
The canonical SMILES for methyl 2-[(2-chlorobenzoyl)amino]-4,4,4-trifluoro-3,3-dihydroxybutanoate is COC(=O)C(NC(=O)c1ccccc1Cl)C(O)(O)C(F)(F)F.
What is the InChIKey of methyl 2-[(2-chlorobenzoyl)amino]-4,4,4-trifluoro-3,3-dihydroxybutanoate?
The InChIKey is OKMUOOIZODUMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO5/c1-22-10(19)8(11(20,21)12(14,15)16)17-9(18)6-4-2-3-5-7(6)13/h2-5,8,20-21H,1H3,(H,17,18).
What are the key properties of methyl 2-[(2-chlorobenzoyl)amino]-4,4,4-trifluoro-3,3-dihydroxybutanoate?
methyl 2-[(2-chlorobenzoyl)amino]-4,4,4-trifluoro-3,3-dihydroxybutanoate has a molecular weight of 341.67 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorobenzoyl)amino]-4,4,4-trifluoro-3,3-dihydroxybutanoate is sourced from PubChem (CID 67426563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).