N-(4-hydroxy-2-methylbutyl)-N'-[2-(2,2,2-trifluoroethyl)phenyl]oxamide

C15H19F3N2O3 — CID 111490979

IUPACN-(4-hydroxy-2-methylbutyl)-N'-[2-(2,2,2-trifluoroethyl)phenyl]oxamide
SMILESCC(CCO)CNC(=O)C(=O)Nc1ccccc1CC(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c1-10(6-7-21)9-19-13(22)14(23)20-12-5-3-2-4-11(12)8-15(16,17)18/h2-5,10,21H,6-9H2,1H3,(H,19,22)(H,20,23)
InChIKeyWWLAYIDZWQWCDQ-UHFFFAOYSA-N
MW332.32 g/mol
LogP1.86
Rot. Bonds6

About N-(4-hydroxy-2-methylbutyl)-N'-[2-(2,2,2-trifluoroethyl)phenyl]oxamide

N-(4-hydroxy-2-methylbutyl)-N'-[2-(2,2,2-trifluoroethyl)phenyl]oxamide (PubChem CID 111490979) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is N-(4-hydroxy-2-methylbutyl)-N'-[2-(2,2,2-trifluoroethyl)phenyl]oxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methylbutyl)-N'-[2-(2,2,2-trifluoroethyl)phenyl]oxamide
PubChem CID111490979
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC NameN-(4-hydroxy-2-methylbutyl)-N'-[2-(2,2,2-trifluoroethyl)phenyl]oxamide
SMILESCC(CCO)CNC(=O)C(=O)Nc1ccccc1CC(F)(F)F
InChIInChI=1S/C15H19F3N2O3/c1-10(6-7-21)9-19-13(22)14(23)20-12-5-3-2-4-11(12)8-15(16,17)18/h2-5,10,21H,6-9H2,1H3,(H,19,22)(H,20,23)
InChIKeyWWLAYIDZWQWCDQ-UHFFFAOYSA-N
XLogP1.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-hydroxy-2-methylbutyl)-N'-(2-phenylphenyl)oxamide
CID 111490995
1-(4-hydroxy-2-methylbutyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 66106705
1-(1-hydroxypentan-3-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475455
N'-methoxy-N-[2-(2,2,2-trifluoroethyl)phenyl]oxamide
CID 99636395
N'-(2-ethylphenyl)-N-(2-hydroxy-3,3-dimethylbutyl)oxamide
CID 111121541
1-(2-bromophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111472557
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475443
N-(2-ethylhexyl)-N'-(2-ethylphenyl)oxamide
CID 4656011
1-(4-hydroxy-2-methylbutyl)-3-[2-(phenoxymethyl)phenyl]urea
CID 111474002
N'-(5-bromo-2-methylphenyl)-N-(4-hydroxy-2-methylbutyl)oxamide
CID 111491045
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(4-hydroxy-2-methylbutyl)oxamide
CID 111491009
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2-methylbutyl)urea
CID 111473329

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methylbutyl)-N'-[2-(2,2,2-trifluoroethyl)phenyl]oxamide?
The IUPAC name of N-(4-hydroxy-2-methylbutyl)-N'-[2-(2,2,2-trifluoroethyl)phenyl]oxamide (CID 111490979) is N-(4-hydroxy-2-methylbutyl)-N'-[2-(2,2,2-trifluoroethyl)phenyl]oxamide.
What is the SMILES notation for N-(4-hydroxy-2-methylbutyl)-N'-[2-(2,2,2-trifluoroethyl)phenyl]oxamide?
The canonical SMILES for N-(4-hydroxy-2-methylbutyl)-N'-[2-(2,2,2-trifluoroethyl)phenyl]oxamide is CC(CCO)CNC(=O)C(=O)Nc1ccccc1CC(F)(F)F.
What is the InChIKey of N-(4-hydroxy-2-methylbutyl)-N'-[2-(2,2,2-trifluoroethyl)phenyl]oxamide?
The InChIKey is WWLAYIDZWQWCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-10(6-7-21)9-19-13(22)14(23)20-12-5-3-2-4-11(12)8-15(16,17)18/h2-5,10,21H,6-9H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N-(4-hydroxy-2-methylbutyl)-N'-[2-(2,2,2-trifluoroethyl)phenyl]oxamide?
N-(4-hydroxy-2-methylbutyl)-N'-[2-(2,2,2-trifluoroethyl)phenyl]oxamide has a molecular weight of 332.32 g/mol, XLogP of 1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methylbutyl)-N'-[2-(2,2,2-trifluoroethyl)phenyl]oxamide is sourced from PubChem (CID 111490979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).