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

C9H7ClF3NO2 — CID 131512668

IUPACmethyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(N)c(C(F)(F)F)c1Cl
InChIInChI=1S/C9H7ClF3NO2/c1-16-8(15)4-2-3-5(14)6(7(4)10)9(11,12)13/h2-3H,14H2,1H3
InChIKeyBEOBKWDBTPDSGG-UHFFFAOYSA-N
MW253.61 g/mol
LogP2.73
Rot. Bonds1

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

methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate (PubChem CID 131512668) has the molecular formula C9H7ClF3NO2 and a molecular weight of 253.61 g/mol. Its IUPAC name is methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate
PubChem CID131512668
Molecular FormulaC9H7ClF3NO2
Molecular Weight253.61 g/mol
Exact Mass253.01
IUPAC Namemethyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(N)c(C(F)(F)F)c1Cl
InChIInChI=1S/C9H7ClF3NO2/c1-16-8(15)4-2-3-5(14)6(7(4)10)9(11,12)13/h2-3H,14H2,1H3
InChIKeyBEOBKWDBTPDSGG-UHFFFAOYSA-N
XLogP2.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.61
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-bromo-2-(trifluoromethyl)benzoate
CID 131398769
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate
CID 131513499
methyl 3-amino-2-chloro-4-(trifluoromethoxy)benzoate
CID 134645548
1-[4-amino-3-methoxy-2-(trifluoromethyl)phenyl]ethanone
CID 171027885
methyl 3-chloro-2-fluoro-4-(trifluoromethyl)benzoate
CID 134646250
dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate
CID 126601709
methyl 2-bromo-3-chloro-4-(trifluoromethyl)benzoate
CID 170996074
methyl 6-(2,3,4,5,6-pentachlorophenyl)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134635581
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
methyl 3,6-dichloro-2-(trifluoromethyl)benzoate
CID 167314115

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate (CID 131512668) is methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate is COC(=O)c1ccc(N)c(C(F)(F)F)c1Cl.
What is the InChIKey of methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate?
The InChIKey is BEOBKWDBTPDSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2/c1-16-8(15)4-2-3-5(14)6(7(4)10)9(11,12)13/h2-3H,14H2,1H3.
What are the key properties of methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate?
methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate has a molecular weight of 253.61 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-chloro-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 131512668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).