methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate

C9H7F4NO3 — CID 134645588

IUPACmethyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(N)c(F)cc1OC(F)(F)F
InChIInChI=1S/C9H7F4NO3/c1-16-8(15)4-2-6(14)5(10)3-7(4)17-9(11,12)13/h2-3H,14H2,1H3
InChIKeyLCUVETCTYVACSS-UHFFFAOYSA-N
MW253.15 g/mol
LogP2.09
Rot. Bonds2

About methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate

methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate (PubChem CID 134645588) has the molecular formula C9H7F4NO3 and a molecular weight of 253.15 g/mol. Its IUPAC name is methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate
PubChem CID134645588
Molecular FormulaC9H7F4NO3
Molecular Weight253.15 g/mol
Exact Mass253.04
IUPAC Namemethyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(N)c(F)cc1OC(F)(F)F
InChIInChI=1S/C9H7F4NO3/c1-16-8(15)4-2-6(14)5(10)3-7(4)17-9(11,12)13/h2-3H,14H2,1H3
InChIKeyLCUVETCTYVACSS-UHFFFAOYSA-N
XLogP2.09
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 52.09
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

methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate
CID 18925647
2-fluoro-5-methyl-4-(trifluoromethoxy)aniline
CID 130926046
methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
CID 134645546
methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate
CID 170999377
4-bromo-N-(diaminomethylidene)-2,5-bis(trifluoromethoxy)benzamide;methyl 4-bromo-2,5-bis(trifluoromethoxy)benzoate
CID 18925670
dimethyl 4,5-diaminobenzene-1,2-dicarboxylate
CID 14574480
methyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 133096940
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate
CID 134645548
methyl 5-(difluoromethyl)-2-(trifluoromethoxy)benzoate
CID 170998929
methyl 2-chloro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 133054057

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate (CID 134645588) is methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate is COC(=O)c1cc(N)c(F)cc1OC(F)(F)F.
What is the InChIKey of methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate?
The InChIKey is LCUVETCTYVACSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F4NO3/c1-16-8(15)4-2-6(14)5(10)3-7(4)17-9(11,12)13/h2-3H,14H2,1H3.
What are the key properties of methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate?
methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate has a molecular weight of 253.15 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134645588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).