3-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-N-methoxy-N-methylpropanamide

C12H13ClF3NO3 — CID 164893310

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-N-methoxy-N-methylpropanamide
SMILESCON(C)C(=O)CC(O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H13ClF3NO3/c1-17(20-2)11(19)6-10(18)8-5-7(12(14,15)16)3-4-9(8)13/h3-5,10,18H,6H2,1-2H3
InChIKeyTTWQMZRTPLJLHK-UHFFFAOYSA-N
MW311.69 g/mol
LogP2.80
Rot. Bonds4

About 3-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-N-methoxy-N-methylpropanamide

3-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-N-methoxy-N-methylpropanamide (PubChem CID 164893310) has the molecular formula C12H13ClF3NO3 and a molecular weight of 311.69 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-N-methoxy-N-methylpropanamide.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-N-methoxy-N-methylpropanamide
PubChem CID164893310
Molecular FormulaC12H13ClF3NO3
Molecular Weight311.69 g/mol
Exact Mass311.05
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-N-methoxy-N-methylpropanamide
SMILESCON(C)C(=O)CC(O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C12H13ClF3NO3/c1-17(20-2)11(19)6-10(18)8-5-7(12(14,15)16)3-4-9(8)13/h3-5,10,18H,6H2,1-2H3
InChIKeyTTWQMZRTPLJLHK-UHFFFAOYSA-N
XLogP2.80
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-5-(trifluoromethyl)phenyl]-N-methoxy-N-methylacetamide
CID 118168683
methyl 2-[2-chloro-5-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117424988
1-[2-chloro-5-(trifluoromethyl)phenyl]-2-(methylamino)ethanol
CID 84707989
2-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 117349702
(1R,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-1-ol
CID 171237640
(1S,3R)-3-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-ol
CID 171237488
3-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 170875799
methyl (3S)-3-amino-3-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanoate
CID 171242862
ethyl 4-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutanoate
CID 171898528
3-[2-chloro-5-(trifluoromethyl)phenyl]butanal
CID 117380007
(1S,2S)-1-amino-1-[2-chloro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131404288
methyl N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylcarbamate
CID 110604261

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-N-methoxy-N-methylpropanamide?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-N-methoxy-N-methylpropanamide (CID 164893310) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-N-methoxy-N-methylpropanamide.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-N-methoxy-N-methylpropanamide?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-N-methoxy-N-methylpropanamide is CON(C)C(=O)CC(O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-N-methoxy-N-methylpropanamide?
The InChIKey is TTWQMZRTPLJLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO3/c1-17(20-2)11(19)6-10(18)8-5-7(12(14,15)16)3-4-9(8)13/h3-5,10,18H,6H2,1-2H3.
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-N-methoxy-N-methylpropanamide?
3-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-N-methoxy-N-methylpropanamide has a molecular weight of 311.69 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-3-hydroxy-N-methoxy-N-methylpropanamide is sourced from PubChem (CID 164893310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).