methyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate

C12H12F4N2O2 — CID 106219367

IUPACmethyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate
SMILESCOC(=O)c1cc(NC2(C(F)(F)F)CC2)c(F)cc1N
InChIInChI=1S/C12H12F4N2O2/c1-20-10(19)6-4-9(7(13)5-8(6)17)18-11(2-3-11)12(14,15)16/h4-5,18H,2-3,17H2,1H3
InChIKeyMGOGMIVSDRYIIW-UHFFFAOYSA-N
MW292.23 g/mol
LogP2.70
Rot. Bonds3

About methyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate

methyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate (PubChem CID 106219367) has the molecular formula C12H12F4N2O2 and a molecular weight of 292.23 g/mol. Its IUPAC name is methyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate
PubChem CID106219367
Molecular FormulaC12H12F4N2O2
Molecular Weight292.23 g/mol
Exact Mass292.08
IUPAC Namemethyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate
SMILESCOC(=O)c1cc(NC2(C(F)(F)F)CC2)c(F)cc1N
InChIInChI=1S/C12H12F4N2O2/c1-20-10(19)6-4-9(7(13)5-8(6)17)18-11(2-3-11)12(14,15)16/h4-5,18H,2-3,17H2,1H3
InChIKeyMGOGMIVSDRYIIW-UHFFFAOYSA-N
XLogP2.70
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate
CID 83146930
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 2-amino-5-(3,5-dichloroanilino)-4-fluorobenzoate
CID 63425376
methyl 2-amino-5-(2-cyclohexylethylamino)-4-fluorobenzoate
CID 63425766
methyl 2-amino-4-fluoro-5-[(2-methoxycyclopentyl)amino]benzoate
CID 62087029
2-amino-4,5-dimethoxy-N-[1-(trifluoromethyl)cyclopropyl]benzamide
CID 106208223
methyl 2-amino-5-(2,5-dichloroanilino)-4-fluorobenzoate
CID 63422352
methyl 2-amino-5-(2,4-dibromoanilino)-4-fluorobenzoate
CID 63423029
2,3-difluoro-4-[[1-(trifluoromethyl)cyclopropyl]amino]benzoic acid
CID 106214821
methyl 2-amino-5-(2-bromo-4-methylanilino)-4-fluorobenzoate
CID 63421963
methyl 2-amino-4-fluoro-5-(3-hydroxypyrrolidin-1-yl)benzoate
CID 55132720
methyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate
CID 102635847

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate?
The IUPAC name of methyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate (CID 106219367) is methyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate.
What is the SMILES notation for methyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate?
The canonical SMILES for methyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate is COC(=O)c1cc(NC2(C(F)(F)F)CC2)c(F)cc1N.
What is the InChIKey of methyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate?
The InChIKey is MGOGMIVSDRYIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O2/c1-20-10(19)6-4-9(7(13)5-8(6)17)18-11(2-3-11)12(14,15)16/h4-5,18H,2-3,17H2,1H3.
What are the key properties of methyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate?
methyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate has a molecular weight of 292.23 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-fluoro-5-[[1-(trifluoromethyl)cyclopropyl]amino]benzoate is sourced from PubChem (CID 106219367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).