amino 4-(trifluoromethyl)benzoate

C8H6F3NO2 — CID 23201930

IUPACamino 4-(trifluoromethyl)benzoate
SMILESNOC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)6-3-1-5(2-4-6)7(13)14-12/h1-4H,12H2
InChIKeyCHPADQWPUIWWBP-UHFFFAOYSA-N
MW205.14 g/mol
LogP1.74
Rot. Bonds1

About amino 4-(trifluoromethyl)benzoate

amino 4-(trifluoromethyl)benzoate (PubChem CID 23201930) has the molecular formula C8H6F3NO2 and a molecular weight of 205.14 g/mol. Its IUPAC name is amino 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameamino 4-(trifluoromethyl)benzoate
PubChem CID23201930
Molecular FormulaC8H6F3NO2
Molecular Weight205.14 g/mol
Exact Mass205.04
IUPAC Nameamino 4-(trifluoromethyl)benzoate
SMILESNOC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C8H6F3NO2/c9-8(10,11)6-3-1-5(2-4-6)7(13)14-12/h1-4H,12H2
InChIKeyCHPADQWPUIWWBP-UHFFFAOYSA-N
XLogP1.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.14
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
[3-[4-(trifluoromethyl)benzoyl]oxy-2-bicyclo[2.2.2]octanyl] 4-(trifluoromethyl)benzoate
CID 170939255
cyclopentyl 4-(trifluoromethyl)benzoate
CID 599230
amino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate
CID 163742908
[4-(trifluoromethyl)benzoyl]azanium
CID 153171776
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
[(E)-but-2-enyl] 4-(trifluoromethyl)benzoate
CID 78830809
2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 4-(trifluoromethyl)benzoate
CID 166910194
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
(4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate
CID 58289310
[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate
CID 166350517

Frequently Asked Questions

What is the IUPAC name of amino 4-(trifluoromethyl)benzoate?
The IUPAC name of amino 4-(trifluoromethyl)benzoate (CID 23201930) is amino 4-(trifluoromethyl)benzoate.
What is the SMILES notation for amino 4-(trifluoromethyl)benzoate?
The canonical SMILES for amino 4-(trifluoromethyl)benzoate is NOC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of amino 4-(trifluoromethyl)benzoate?
The InChIKey is CHPADQWPUIWWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2/c9-8(10,11)6-3-1-5(2-4-6)7(13)14-12/h1-4H,12H2.
What are the key properties of amino 4-(trifluoromethyl)benzoate?
amino 4-(trifluoromethyl)benzoate has a molecular weight of 205.14 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 23201930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).