dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate

C10H8F3NO4 — CID 12045796

IUPACdimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(F)c(N)c(F)c(F)c1C(=O)OC
InChIInChI=1S/C10H8F3NO4/c1-17-9(15)3-4(10(16)18-2)6(12)8(14)7(13)5(3)11/h14H2,1-2H3
InChIKeyILWYTBOHUYVQJD-UHFFFAOYSA-N
MW263.17 g/mol
LogP1.26
Rot. Bonds2

About dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate

dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate (PubChem CID 12045796) has the molecular formula C10H8F3NO4 and a molecular weight of 263.17 g/mol. Its IUPAC name is dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate
PubChem CID12045796
Molecular FormulaC10H8F3NO4
Molecular Weight263.17 g/mol
Exact Mass263.04
IUPAC Namedimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate
SMILESCOC(=O)c1c(F)c(N)c(F)c(F)c1C(=O)OC
InChIInChI=1S/C10H8F3NO4/c1-17-9(15)3-4(10(16)18-2)6(12)8(14)7(13)5(3)11/h14H2,1-2H3
InChIKeyILWYTBOHUYVQJD-UHFFFAOYSA-N
XLogP1.26
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3,4,6-trifluoro-5-hydrazinylbenzene-1,2-dicarboxylate
CID 45140711
diazanium;4-amino-3,5,6-trifluorophthalate
CID 139777270
methyl 2,3-diamino-6-fluorobenzoate
CID 22464954
2-acetyl-4-amino-3,5,6-trifluorobenzoic acid
CID 139669187
methyl 2-amino-6-fluoro-5-methoxy-3-methylbenzoate
CID 102741920
methyl 2-amino-6-fluoro-5-hydroxy-3-methoxy-4-methylbenzoate
CID 71715743
methyl 6-amino-2-fluoro-3-hydroxybenzoate
CID 84769545
methyl 3-amino-2,6-difluoro-5-methylbenzoate
CID 84669845
methyl 3-amino-2-fluoro-6-methylbenzoate
CID 84768925
methyl 2,3,5,6-tetrafluoro-4-methylbenzoate;2,3,5,6-tetrafluoro-4-methylbenzoic acid
CID 162059106
methyl 2-amino-5-bromo-3-chloro-6-fluorobenzoate
CID 130486593
3-amino-2,5,6-trifluoro-4-methoxybenzoic acid
CID 174567363

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate (CID 12045796) is dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate is COC(=O)c1c(F)c(N)c(F)c(F)c1C(=O)OC.
What is the InChIKey of dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate?
The InChIKey is ILWYTBOHUYVQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4/c1-17-9(15)3-4(10(16)18-2)6(12)8(14)7(13)5(3)11/h14H2,1-2H3.
What are the key properties of dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate?
dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate has a molecular weight of 263.17 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-amino-3,5,6-trifluorobenzene-1,2-dicarboxylate is sourced from PubChem (CID 12045796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).