2,2,2-trifluoroethyl 2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxoacetate

C14H12F7NO3 — CID 169112090

IUPAC2,2,2-trifluoroethyl 2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxoacetate
SMILESCC(c1ccc(C(F)(F)F)cc1F)N(C)C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C14H12F7NO3/c1-7(9-4-3-8(5-10(9)15)14(19,20)21)22(2)11(23)12(24)25-6-13(16,17)18/h3-5,7H,6H2,1-2H3
InChIKeyOVIPTHZGVBVPQS-UHFFFAOYSA-N
MW375.24 g/mol
LogP3.47
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxoacetate

2,2,2-trifluoroethyl 2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxoacetate (PubChem CID 169112090) has the molecular formula C14H12F7NO3 and a molecular weight of 375.24 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxoacetate
PubChem CID169112090
Molecular FormulaC14H12F7NO3
Molecular Weight375.24 g/mol
Exact Mass375.07
IUPAC Name2,2,2-trifluoroethyl 2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxoacetate
SMILESCC(c1ccc(C(F)(F)F)cc1F)N(C)C(=O)C(=O)OCC(F)(F)F
InChIInChI=1S/C14H12F7NO3/c1-7(9-4-3-8(5-10(9)15)14(19,20)21)22(2)11(23)12(24)25-6-13(16,17)18/h3-5,7H,6H2,1-2H3
InChIKeyOVIPTHZGVBVPQS-UHFFFAOYSA-N
XLogP3.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.24
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 71074659
2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
CID 61067667
ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391
methyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydroxypropanoate
CID 171864579
(1S,2R)-2-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]propan-1-ol
CID 131356033
1-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 123240524
N-(4-amino-1-iodophosphanylpyrazolo[4,5-c]pyridin-7-yl)-N'-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-N'-methyloxamide
CID 169111778
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171226937
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171207363
(1R)-2-fluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethanamine
CID 131344633
2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene
CID 162605330
1-[2-fluoro-5-(trifluoromethyl)phenyl]-2-methylbutan-1-one
CID 18795518

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxoacetate (CID 169112090) is 2,2,2-trifluoroethyl 2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxoacetate is CC(c1ccc(C(F)(F)F)cc1F)N(C)C(=O)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxoacetate?
The InChIKey is OVIPTHZGVBVPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F7NO3/c1-7(9-4-3-8(5-10(9)15)14(19,20)21)22(2)11(23)12(24)25-6-13(16,17)18/h3-5,7H,6H2,1-2H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxoacetate?
2,2,2-trifluoroethyl 2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxoacetate has a molecular weight of 375.24 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl-methylamino]-2-oxoacetate is sourced from PubChem (CID 169112090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).