methyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate

C17H14F5NO2 — CID 163227163

IUPACmethyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate
SMILESCCc1c(N)c(C(=O)OC)cc(C(F)(F)F)c1-c1ccc(F)cc1F
InChIInChI=1S/C17H14F5NO2/c1-3-9-14(10-5-4-8(18)6-13(10)19)12(17(20,21)22)7-11(15(9)23)16(24)25-2/h4-7H,3,23H2,1-2H3
InChIKeyDNUQVFNCPTVGQK-UHFFFAOYSA-N
MW359.29 g/mol
LogP4.58
Rot. Bonds3

About methyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate

methyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate (PubChem CID 163227163) has the molecular formula C17H14F5NO2 and a molecular weight of 359.29 g/mol. Its IUPAC name is methyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate
PubChem CID163227163
Molecular FormulaC17H14F5NO2
Molecular Weight359.29 g/mol
Exact Mass359.09
IUPAC Namemethyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate
SMILESCCc1c(N)c(C(=O)OC)cc(C(F)(F)F)c1-c1ccc(F)cc1F
InChIInChI=1S/C17H14F5NO2/c1-3-9-14(10-5-4-8(18)6-13(10)19)12(17(20,21)22)7-11(15(9)23)16(24)25-2/h4-7H,3,23H2,1-2H3
InChIKeyDNUQVFNCPTVGQK-UHFFFAOYSA-N
XLogP4.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.29
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
ethane;methyl 2-amino-4-(3,5-difluoro-2-pyridinyl)-3-methyl-5-(trifluoromethyl)benzoate
CID 164541577
methyl 2-amino-5-(2,4-difluorophenyl)pyridine-4-carboxylate
CID 172649615
methyl 5-(bromomethyl)-2-fluoro-3-[4-fluoro-2-(trifluoromethyl)phenyl]benzoate
CID 146456550
methyl 3-amino-5-chloro-2-ethylbenzoate
CID 86672668
methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate
CID 131513499
methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate
CID 118846081
methyl 2-acetamido-4-(5-fluoro-2-pyridinyl)-5-(trifluoromethyl)benzoate
CID 164542000
methyl 2-amino-3-iodo-5-(trifluoromethyl)-4-[3-(trifluoromethyl)-1,2-thiazol-5-yl]benzoate
CID 164541362
2,2,2-trifluoroethyl 2,4-difluorobenzoate
CID 22149746
methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate
CID 131318354
CID 170612051
CID 170612051

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate (CID 163227163) is methyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate is CCc1c(N)c(C(=O)OC)cc(C(F)(F)F)c1-c1ccc(F)cc1F.
What is the InChIKey of methyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate?
The InChIKey is DNUQVFNCPTVGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F5NO2/c1-3-9-14(10-5-4-8(18)6-13(10)19)12(17(20,21)22)7-11(15(9)23)16(24)25-2/h4-7H,3,23H2,1-2H3.
What are the key properties of methyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate?
methyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate has a molecular weight of 359.29 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(2,4-difluorophenyl)-3-ethyl-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 163227163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).