N-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide

C11H7F4N3O2 — CID 63037708

IUPACN-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide
SMILESN#CCNC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H7F4N3O2/c12-7-2-1-6(11(13,14)15)5-8(7)18-10(20)9(19)17-4-3-16/h1-2,5H,4H2,(H,17,19)(H,18,20)
InChIKeyOPKCTYYGNDQGJD-UHFFFAOYSA-N
MW289.19 g/mol
LogP1.42
Rot. Bonds2

About N-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide

N-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide (PubChem CID 63037708) has the molecular formula C11H7F4N3O2 and a molecular weight of 289.19 g/mol. Its IUPAC name is N-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide
PubChem CID63037708
Molecular FormulaC11H7F4N3O2
Molecular Weight289.19 g/mol
Exact Mass289.05
IUPAC NameN-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide
SMILESN#CCNC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H7F4N3O2/c12-7-2-1-6(11(13,14)15)5-8(7)18-10(20)9(19)17-4-3-16/h1-2,5H,4H2,(H,17,19)(H,18,20)
InChIKeyOPKCTYYGNDQGJD-UHFFFAOYSA-N
XLogP1.42
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.19
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-(1-hydroxybutan-2-yl)oxamide
CID 110930863
2-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 63037558
2-(aminomethyl)-2-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]butanamide
CID 63036682
3-[2-fluoro-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 63049503
2-amino-2-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]butanamide
CID 79814613
2-(tert-butylamino)-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide
CID 78953142
N-(cyanomethyl)-N'-(3,4,5-trifluorophenyl)oxamide
CID 62811653
N'-(4-tert-butylphenyl)-N-(cyanomethyl)oxamide
CID 43315681
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 2224741
1-cyano-N-[2-fluoro-5-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide
CID 63037709
1-(cyanomethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 61314990
(2S)-2-amino-N-[2-fluoro-5-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119279745

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide (CID 63037708) is N-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide is N#CCNC(=O)C(=O)Nc1cc(C(F)(F)F)ccc1F.
What is the InChIKey of N-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide?
The InChIKey is OPKCTYYGNDQGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F4N3O2/c12-7-2-1-6(11(13,14)15)5-8(7)18-10(20)9(19)17-4-3-16/h1-2,5H,4H2,(H,17,19)(H,18,20).
What are the key properties of N-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide?
N-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide has a molecular weight of 289.19 g/mol, XLogP of 1.42, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N'-[2-fluoro-5-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 63037708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).