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

C9H7ClF3NO2 — CID 131513499

IUPACmethyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(Cl)cc(N)c1C(F)(F)F
InChIInChI=1S/C9H7ClF3NO2/c1-16-8(15)5-2-4(10)3-6(14)7(5)9(11,12)13/h2-3H,14H2,1H3
InChIKeyHYIOCLQASWLEKO-UHFFFAOYSA-N
MW253.61 g/mol
LogP2.73
Rot. Bonds1

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

methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate (PubChem CID 131513499) has the molecular formula C9H7ClF3NO2 and a molecular weight of 253.61 g/mol. Its IUPAC name is methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate
PubChem CID131513499
Molecular FormulaC9H7ClF3NO2
Molecular Weight253.61 g/mol
Exact Mass253.01
IUPAC Namemethyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(Cl)cc(N)c1C(F)(F)F
InChIInChI=1S/C9H7ClF3NO2/c1-16-8(15)5-2-4(10)3-6(14)7(5)9(11,12)13/h2-3H,14H2,1H3
InChIKeyHYIOCLQASWLEKO-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-2-chloro-3-(trifluoromethyl)benzoate
CID 131512668
methyl 3-amino-5-chloro-2-ethylbenzoate
CID 86672668
methyl 2-amino-5-chloro-3-(trifluoromethoxy)benzoate
CID 134645546
methyl 3-amino-2-[tert-butyl(dimethyl)silyl]oxy-5-chlorobenzoate
CID 167715726
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
methyl 4-amino-3-bromo-2-(trifluoromethyl)benzoate
CID 131398769
methyl 3,5-dichloro-2-(2,4-dichloro-6-methoxycarbonylphenyl)benzoate
CID 2818076
5-chloro-3-methyl-2-(trifluoromethyl)aniline
CID 130969006
methyl 2-amino-5-chloro-3-fluoro-4-[3-methyl-2-(trifluoromethyl)phenyl]benzoate
CID 156892243
methyl 3-chloro-5-nitro-2-(trifluoromethyl)benzoate
CID 167314017
methyl 2-amino-5-chloro-4-(2,4,6-trifluorophenyl)benzoate
CID 156507011
ethyl 3-amino-5-fluoro-2-(trifluoromethyl)benzoate
CID 171029836

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate (CID 131513499) is methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate is COC(=O)c1cc(Cl)cc(N)c1C(F)(F)F.
What is the InChIKey of methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate?
The InChIKey is HYIOCLQASWLEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2/c1-16-8(15)5-2-4(10)3-6(14)7(5)9(11,12)13/h2-3H,14H2,1H3.
What are the key properties of methyl 3-amino-5-chloro-2-(trifluoromethyl)benzoate?
methyl 3-amino-5-chloro-2-(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 3-amino-5-chloro-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 131513499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).