N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]-N-methylformamide;oxetane

C13H16F4N2O2 — CID 171823598

IUPACN-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]-N-methylformamide;oxetane
SMILESC1COC1.CN(C=O)NCc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C10H10F4N2O.C3H6O/c1-16(6-17)15-5-7-2-3-8(4-9(7)11)10(12,13)14;1-2-4-3-1/h2-4,6,15H,5H2,1H3;1-3H2
InChIKeyILLULGPFAGGMIS-UHFFFAOYSA-N
MW308.27 g/mol
LogP2.34
Rot. Bonds4

About N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]-N-methylformamide;oxetane

N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]-N-methylformamide;oxetane (PubChem CID 171823598) has the molecular formula C13H16F4N2O2 and a molecular weight of 308.27 g/mol. Its IUPAC name is N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]-N-methylformamide;oxetane.

Molecular Properties

Compound NameN-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]-N-methylformamide;oxetane
PubChem CID171823598
Molecular FormulaC13H16F4N2O2
Molecular Weight308.27 g/mol
Exact Mass308.11
IUPAC NameN-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]-N-methylformamide;oxetane
SMILESC1COC1.CN(C=O)NCc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C10H10F4N2O.C3H6O/c1-16(6-17)15-5-7-2-3-8(4-9(7)11)10(12,13)14;1-2-4-3-1/h2-4,6,15H,5H2,1H3;1-3H2
InChIKeyILLULGPFAGGMIS-UHFFFAOYSA-N
XLogP2.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]formamide
CID 171823264
1-[2-(azepan-1-yl)ethyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methylurea;formic acid
CID 154904433
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 143615163
N'-[dideuterio-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-N-methylcyclopropanecarbohydrazide
CID 171822920
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-pentylurea
CID 3790964
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 3868104
(4R,5S)-9-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-4,5-diol;formic acid
CID 154918206
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-1-methoxypropan-2-amine
CID 172506919
1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-phenylhydrazine
CID 169384474
1-[4-(dimethylamino)phenyl]-3-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]thiourea
CID 3766873
2-fluoro-1-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxymethyl]-4-(trifluoromethyl)benzene
CID 142793986
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxyazetidine-1-carboxamide
CID 119072217

Frequently Asked Questions

What is the IUPAC name of N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]-N-methylformamide;oxetane?
The IUPAC name of N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]-N-methylformamide;oxetane (CID 171823598) is N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]-N-methylformamide;oxetane.
What is the SMILES notation for N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]-N-methylformamide;oxetane?
The canonical SMILES for N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]-N-methylformamide;oxetane is C1COC1.CN(C=O)NCc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]-N-methylformamide;oxetane?
The InChIKey is ILLULGPFAGGMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4N2O.C3H6O/c1-16(6-17)15-5-7-2-3-8(4-9(7)11)10(12,13)14;1-2-4-3-1/h2-4,6,15H,5H2,1H3;1-3H2.
What are the key properties of N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]-N-methylformamide;oxetane?
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]-N-methylformamide;oxetane has a molecular weight of 308.27 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]-N-methylformamide;oxetane is sourced from PubChem (CID 171823598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).