methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate

C9H7ClF3NO3 — CID 134645546

IUPACmethyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(Cl)cc(OC(F)(F)F)c1N
InChIInChI=1S/C9H7ClF3NO3/c1-16-8(15)5-2-4(10)3-6(7(5)14)17-9(11,12)13/h2-3H,14H2,1H3
InChIKeyLMQQAWGIEGMKQF-UHFFFAOYSA-N
MW269.61 g/mol
LogP2.61
Rot. Bonds2

About methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate

methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate (PubChem CID 134645546) has the molecular formula C9H7ClF3NO3 and a molecular weight of 269.61 g/mol. Its IUPAC name is methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
PubChem CID134645546
Molecular FormulaC9H7ClF3NO3
Molecular Weight269.61 g/mol
Exact Mass269.01
IUPAC Namemethyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(Cl)cc(OC(F)(F)F)c1N
InChIInChI=1S/C9H7ClF3NO3/c1-16-8(15)5-2-4(10)3-6(7(5)14)17-9(11,12)13/h2-3H,14H2,1H3
InChIKeyLMQQAWGIEGMKQF-UHFFFAOYSA-N
XLogP2.61
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.61
LogP ≤ 52.61
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 3-amino-2-chloro-4-(trifluoromethoxy)benzoate
CID 134645548
methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate
CID 131513499
1-(2-amino-5-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone
CID 15923091
methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate
CID 134645588
methyl 2-chloro-5-(trifluoromethoxy)pyridine-4-carboxylate
CID 133054057
methyl 4-chloro-2-cyano-6-(trifluoromethoxy)benzoate
CID 134646205
methyl 5-amino-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 168665377
methyl 2-amino-6-cyano-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 133096940
methyl 2,4-dibromo-5-(trifluoromethoxy)benzoate
CID 18925647
ethane;methyl 2-amino-3-methyl-5-(trifluoromethyl)benzoate
CID 144894473
methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate
CID 170999377
methyl 2-amino-3-but-2-ynyl-5-chlorobenzoate
CID 69343000

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate (CID 134645546) is methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate is COC(=O)c1cc(Cl)cc(OC(F)(F)F)c1N.
What is the InChIKey of methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate?
The InChIKey is LMQQAWGIEGMKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO3/c1-16-8(15)5-2-4(10)3-6(7(5)14)17-9(11,12)13/h2-3H,14H2,1H3.
What are the key properties of methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate?
methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate has a molecular weight of 269.61 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134645546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).