N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide

C13H14F4N2O3 — CID 110930863

IUPACN-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide
SMILESCCC(CO)NC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H14F4N2O3/c1-2-8(6-20)18-11(21)12(22)19-10-5-7(13(15,16)17)3-4-9(10)14/h3-5,8,20H,2,6H2,1H3,(H,18,21)(H,19,22)
InChIKeyVJYJHCMJEWNZPF-UHFFFAOYSA-N
MW322.26 g/mol
LogP1.67
Rot. Bonds4

About N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide

N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide (PubChem CID 110930863) has the molecular formula C13H14F4N2O3 and a molecular weight of 322.26 g/mol. Its IUPAC name is N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide.

Molecular Properties

Compound NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide
PubChem CID110930863
Molecular FormulaC13H14F4N2O3
Molecular Weight322.26 g/mol
Exact Mass322.09
IUPAC NameN-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide
SMILESCCC(CO)NC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C13H14F4N2O3/c1-2-8(6-20)18-11(21)12(22)19-10-5-7(13(15,16)17)3-4-9(10)14/h3-5,8,20H,2,6H2,1H3,(H,18,21)(H,19,22)
InChIKeyVJYJHCMJEWNZPF-UHFFFAOYSA-N
XLogP1.67
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 51.67
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'-(1-hydroxybutan-2-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]oxamide
CID 111566618
N-(2-fluorophenyl)-N'-[(2R)-1-hydroxybutan-2-yl]oxamide
CID 40714989
N-(5-chloro-2-fluorophenyl)-N'-(1-hydroxypentan-3-yl)oxamide
CID 111799040
N-(2,4-dichlorophenyl)-N'-(1-hydroxybutan-2-yl)oxamide
CID 108502845
N-(5-chloro-2-methylphenyl)-N'-(1-hydroxybutan-2-yl)oxamide
CID 45000896
N-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide
CID 63037708
N-(2-bromo-4-fluorophenyl)-N'-(1-hydroxybutan-2-yl)oxamide
CID 47224762
2-amino-2-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]butanamide
CID 79814613
N-[(2R)-1-hydroxybutan-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 103919761
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]urea
CID 96508128
2-(aminomethyl)-2-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]butanamide
CID 63036682
2-fluoro-N-(1-hydroxypentan-3-yl)-5-(trifluoromethyl)benzamide
CID 115767171

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide?
The IUPAC name of N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide (CID 110930863) is N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide.
What is the SMILES notation for N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide?
The canonical SMILES for N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide is CCC(CO)NC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide?
The InChIKey is VJYJHCMJEWNZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O3/c1-2-8(6-20)18-11(21)12(22)19-10-5-7(13(15,16)17)3-4-9(10)14/h3-5,8,20H,2,6H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide?
N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide has a molecular weight of 322.26 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide is sourced from PubChem (CID 110930863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).