methyl 3-amino-5-chloro-4-(trifluoromethoxy)benzoate

C9H7ClF3NO3 — CID 134645550

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

About methyl 3-amino-5-chloro-4-(trifluoromethoxy)benzoate

methyl 3-amino-5-chloro-4-(trifluoromethoxy)benzoate (PubChem CID 134645550) has the molecular formula C9H7ClF3NO3 and a molecular weight of 269.61 g/mol. Its IUPAC name is methyl 3-amino-5-chloro-4-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-chloro-4-(trifluoromethoxy)benzoate
PubChem CID134645550
Molecular FormulaC9H7ClF3NO3
Molecular Weight269.61 g/mol
Exact Mass269.01
IUPAC Namemethyl 3-amino-5-chloro-4-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1cc(N)c(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H7ClF3NO3/c1-16-8(15)4-2-5(10)7(6(14)3-4)17-9(11,12)13/h2-3H,14H2,1H3
InChIKeyAFWIHQXCEFZJKH-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

3-chloro-5-fluoro-2-(trifluoromethoxy)aniline
CID 130792876
methyl 3,4-dichloro-5-(trifluoromethyl)benzoate
CID 167314119
1-[3-chloro-5-fluoro-4-(trifluoromethoxy)phenyl]ethanone
CID 171005890
methyl 3-amino-4-fluoro-5-(trifluoromethyl)benzoate
CID 131459636
methyl 4-tert-butyl-3,5-dichlorobenzoate
CID 175520763
methyl 3-amino-4-bromo-5-(trifluoromethyl)benzoate
CID 131398772
methyl 3-cyano-5-methyl-4-(trifluoromethoxy)benzoate
CID 134647699
5-amino-3-chloro-2-(trifluoromethoxy)phenol
CID 130820581
methyl 3-chloro-5-hydroxy-4-methylbenzoate
CID 10241910
methyl 3-amino-4-[[4-(trifluoromethoxy)benzoyl]amino]benzoate
CID 122424116
methyl 3-cyano-5-sulfanyl-4-(trifluoromethoxy)benzoate
CID 134647942
methyl 4-chloro-6-fluoronaphthalene-2-carboxylate
CID 90487890

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-chloro-4-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 3-amino-5-chloro-4-(trifluoromethoxy)benzoate (CID 134645550) is methyl 3-amino-5-chloro-4-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 3-amino-5-chloro-4-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 3-amino-5-chloro-4-(trifluoromethoxy)benzoate is COC(=O)c1cc(N)c(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of methyl 3-amino-5-chloro-4-(trifluoromethoxy)benzoate?
The InChIKey is AFWIHQXCEFZJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO3/c1-16-8(15)4-2-5(10)7(6(14)3-4)17-9(11,12)13/h2-3H,14H2,1H3.
What are the key properties of methyl 3-amino-5-chloro-4-(trifluoromethoxy)benzoate?
methyl 3-amino-5-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-5-chloro-4-(trifluoromethoxy)benzoate is sourced from PubChem (CID 134645550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).