2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate

C9H7ClF3NO2 — CID 63661327

IUPAC2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate
SMILESNc1cccc(Cl)c1C(=O)OCC(F)(F)F
InChIInChI=1S/C9H7ClF3NO2/c10-5-2-1-3-6(14)7(5)8(15)16-4-9(11,12)13/h1-3H,4,14H2
InChIKeyUXJBEVKARLRJSX-UHFFFAOYSA-N
MW253.61 g/mol
LogP2.64
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate

2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate (PubChem CID 63661327) has the molecular formula C9H7ClF3NO2 and a molecular weight of 253.61 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate
PubChem CID63661327
Molecular FormulaC9H7ClF3NO2
Molecular Weight253.61 g/mol
Exact Mass253.01
IUPAC Name2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate
SMILESNc1cccc(Cl)c1C(=O)OCC(F)(F)F
InChIInChI=1S/C9H7ClF3NO2/c10-5-2-1-3-6(14)7(5)8(15)16-4-9(11,12)13/h1-3H,4,14H2
InChIKeyUXJBEVKARLRJSX-UHFFFAOYSA-N
XLogP2.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.61
LogP ≤ 52.64
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

methoxymethyl 2-amino-6-chlorobenzoate
CID 65364299
(3-amino-3-oxopropyl) 2-amino-6-chlorobenzoate
CID 63662731
2,2,2-trifluoroethyl 2,6-difluorobenzoate
CID 22149750
(2-chloro-6-fluorophenyl)methyl 2-amino-6-chlorobenzoate
CID 63661844
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
(4-ethylphenyl)methyl 2-amino-6-chlorobenzoate
CID 63663287
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-6-chlorobenzoate
CID 104563019
(2-ethoxy-2-oxoethyl) 2-amino-6-chlorobenzoate
CID 63663104
cyclopentylmethyl 2-amino-6-chlorobenzoate
CID 63660959
2-amino-6-chloro-N-cyclopropyl-N-(2,2,2-trifluoroethyl)benzamide
CID 63659336
[2-(ethylamino)-2-oxoethyl] 2-amino-6-chlorobenzoate
CID 63662207
(2-oxo-2-propan-2-yloxyethyl) 2-amino-6-chlorobenzoate
CID 63661316

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate (CID 63661327) is 2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate is Nc1cccc(Cl)c1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate?
The InChIKey is UXJBEVKARLRJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2/c10-5-2-1-3-6(14)7(5)8(15)16-4-9(11,12)13/h1-3H,4,14H2.
What are the key properties of 2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate?
2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate has a molecular weight of 253.61 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-amino-6-chlorobenzoate is sourced from PubChem (CID 63661327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).