2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate

C10H9ClF3NO3 — CID 112580316

IUPAC2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OCCOC(F)(F)F)c1Cl
InChIInChI=1S/C10H9ClF3NO3/c11-8-6(2-1-3-7(8)15)9(16)17-4-5-18-10(12,13)14/h1-3H,4-5,15H2
InChIKeyTXCFCCNKOPWHFD-UHFFFAOYSA-N
MW283.63 g/mol
LogP2.62
Rot. Bonds4

About 2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate

2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate (PubChem CID 112580316) has the molecular formula C10H9ClF3NO3 and a molecular weight of 283.63 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate.

Molecular Properties

Compound Name2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate
PubChem CID112580316
Molecular FormulaC10H9ClF3NO3
Molecular Weight283.63 g/mol
Exact Mass283.02
IUPAC Name2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate
SMILESNc1cccc(C(=O)OCCOC(F)(F)F)c1Cl
InChIInChI=1S/C10H9ClF3NO3/c11-8-6(2-1-3-7(8)15)9(16)17-4-5-18-10(12,13)14/h1-3H,4-5,15H2
InChIKeyTXCFCCNKOPWHFD-UHFFFAOYSA-N
XLogP2.62
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.63
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoropropyl 3-amino-2-chlorobenzoate
CID 112580319
3-hydroxypropyl 3-amino-2-chlorobenzoate
CID 112580309
3-phenylpropyl 3-amino-2-chlorobenzoate
CID 115936018
(6-ethoxy-6-oxohexyl) 3-amino-2-chlorobenzoate
CID 115936135
2-(4-methylpiperazin-1-yl)ethyl 3-amino-2-chlorobenzoate
CID 115936102
3-pyrrolidin-1-ylpropyl 3-amino-2-chlorobenzoate
CID 112580372
pyridin-4-ylmethyl 3-amino-2-chlorobenzoate
CID 112580450
(4-chloro-3-fluorophenyl)methyl 3-amino-2-chlorobenzoate
CID 107885824
(3,5-dimethylphenyl)methyl 3-amino-2-chlorobenzoate
CID 115936083
2-amino-6-[2-(trifluoromethoxy)ethoxy]benzoic acid
CID 107341705
1-cyanopropyl 3-amino-2-chlorobenzoate
CID 112580414
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 3-amino-2-chlorobenzoate
CID 115936108

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate?
The IUPAC name of 2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate (CID 112580316) is 2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate.
What is the SMILES notation for 2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate?
The canonical SMILES for 2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate is Nc1cccc(C(=O)OCCOC(F)(F)F)c1Cl.
What is the InChIKey of 2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate?
The InChIKey is TXCFCCNKOPWHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO3/c11-8-6(2-1-3-7(8)15)9(16)17-4-5-18-10(12,13)14/h1-3H,4-5,15H2.
What are the key properties of 2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate?
2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate has a molecular weight of 283.63 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)ethyl 3-amino-2-chlorobenzoate is sourced from PubChem (CID 112580316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).