methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate

C9H7ClF3NO3 — CID 134645548

IUPACmethyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(F)(F)F)c(N)c1Cl
InChIInChI=1S/C9H7ClF3NO3/c1-16-8(15)4-2-3-5(7(14)6(4)10)17-9(11,12)13/h2-3H,14H2,1H3
InChIKeyIOAJPJQTAMEEBD-UHFFFAOYSA-N
MW269.61 g/mol
LogP2.61
Rot. Bonds2

About methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate

methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate (PubChem CID 134645548) has the molecular formula C9H7ClF3NO3 and a molecular weight of 269.61 g/mol. Its IUPAC name is methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate
PubChem CID134645548
Molecular FormulaC9H7ClF3NO3
Molecular Weight269.61 g/mol
Exact Mass269.01
IUPAC Namemethyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(OC(F)(F)F)c(N)c1Cl
InChIInChI=1S/C9H7ClF3NO3/c1-16-8(15)4-2-3-5(7(14)6(4)10)17-9(11,12)13/h2-3H,14H2,1H3
InChIKeyIOAJPJQTAMEEBD-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'}

Analyze methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
CID 134645546
methyl 2-chloro-3-(2-oxoethylcarbamoyl)-4-(trifluoromethoxy)benzoate
CID 177043636
methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate
CID 131512668
2-chloro-3-methyl-6-(trifluoromethoxy)aniline
CID 118997180
methyl 2-chloro-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 171029052
methyl 2-chloro-3-(5-methyl-1,2-oxazol-3-yl)-4-(trifluoromethoxy)benzoate
CID 177043638
3-amino-2-chloro-N-(1-ethyltetrazol-5-yl)-4-(trifluoromethoxy)benzamide
CID 164529259
methyl 4-sulfanyl-2-(trifluoromethoxy)benzoate
CID 170999377
ethyl 3-amino-2-chloro-4-methoxybenzoate
CID 166071385
methyl 5-amino-4-fluoro-2-(trifluoromethoxy)benzoate
CID 134645588
1-[2-chloro-3-methyl-4-(trifluoromethoxy)phenyl]ethanone
CID 171001667
methyl 3-bromo-2-cyano-4-(trifluoromethoxy)benzoate
CID 134645809

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate (CID 134645548) is methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate is COC(=O)c1ccc(OC(F)(F)F)c(N)c1Cl.
What is the InChIKey of methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate?
The InChIKey is IOAJPJQTAMEEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO3/c1-16-8(15)4-2-3-5(7(14)6(4)10)17-9(11,12)13/h2-3H,14H2,1H3.
What are the key properties of methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate?
methyl 3-amino-2-chloro-4-(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 3-amino-2-chloro-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134645548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).