ethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate

C17H17F5N2O2 — CID 164541577

IUPACethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate
SMILESCC.COC(=O)c1cc(C(F)(F)F)c(-c2ncc(F)cc2F)c(C)c1N
InChIInChI=1S/C15H11F5N2O2.C2H6/c1-6-11(13-10(17)3-7(16)5-22-13)9(15(18,19)20)4-8(12(6)21)14(23)24-2;1-2/h3-5H,21H2,1-2H3;1-2H3
InChIKeyGUQLWTLETMXQIG-UHFFFAOYSA-N
MW376.33 g/mol
LogP4.75
Rot. Bonds2

About ethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate

ethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate (PubChem CID 164541577) has the molecular formula C17H17F5N2O2 and a molecular weight of 376.33 g/mol. Its IUPAC name is ethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate
PubChem CID164541577
Molecular FormulaC17H17F5N2O2
Molecular Weight376.33 g/mol
Exact Mass376.12
IUPAC Nameethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate
SMILESCC.COC(=O)c1cc(C(F)(F)F)c(-c2ncc(F)cc2F)c(C)c1N
InChIInChI=1S/C15H11F5N2O2.C2H6/c1-6-11(13-10(17)3-7(16)5-22-13)9(15(18,19)20)4-8(12(6)21)14(23)24-2;1-2/h3-5H,21H2,1-2H3;1-2H3
InChIKeyGUQLWTLETMXQIG-UHFFFAOYSA-N
XLogP4.75
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-amino-4-(4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoate
CID 156797681
methyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate
CID 163227163
ethane;methyl 2-amino-5-chloro-4-(4-fluorophenyl)-3-methylbenzoate
CID 156797704
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate
CID 144894473
ethane;methyl 2-amino-5-(trifluoromethyl)pyridine-3-carboxylate
CID 156850074
methyl 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate
CID 164541362
dimethyl 5-fluoro-2-methylbenzene-1,3-dicarboxylate
CID 10922200
2-amino-4-(3-chloro-4-fluorophenyl)-3-methyl-5-(trifluoromethyl)benzoic acid;ethane
CID 164542218
methyl 5-fluoro-2-(2,3,6-trichlorophenyl)pyridine-3-carboxylate
CID 133090466
methyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate
CID 164542000
methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate
CID 131318354

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate?
The IUPAC name of ethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate (CID 164541577) is ethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate is CC.COC(=O)c1cc(C(F)(F)F)c(-c2ncc(F)cc2F)c(C)c1N.
What is the InChIKey of ethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate?
The InChIKey is GUQLWTLETMXQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F5N2O2.C2H6/c1-6-11(13-10(17)3-7(16)5-22-13)9(15(18,19)20)4-8(12(6)21)14(23)24-2;1-2/h3-5H,21H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate?
ethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate has a molecular weight of 376.33 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 164541577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).