propan-2-yl 2-amino-3-(trifluoromethyl)benzoate

C11H12F3NO2 — CID 60837934

IUPACpropan-2-yl 2-amino-3-(trifluoromethyl)benzoate
SMILESCC(C)OC(=O)c1cccc(C(F)(F)F)c1N
InChIInChI=1S/C11H12F3NO2/c1-6(2)17-10(16)7-4-3-5-8(9(7)15)11(12,13)14/h3-6H,15H2,1-2H3
InChIKeyRTNGFZQTYUGULB-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.85
Rot. Bonds2

About propan-2-yl 2-amino-3-(trifluoromethyl)benzoate

propan-2-yl 2-amino-3-(trifluoromethyl)benzoate (PubChem CID 60837934) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is propan-2-yl 2-amino-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 2-amino-3-(trifluoromethyl)benzoate
PubChem CID60837934
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Namepropan-2-yl 2-amino-3-(trifluoromethyl)benzoate
SMILESCC(C)OC(=O)c1cccc(C(F)(F)F)c1N
InChIInChI=1S/C11H12F3NO2/c1-6(2)17-10(16)7-4-3-5-8(9(7)15)11(12,13)14/h3-6H,15H2,1-2H3
InChIKeyRTNGFZQTYUGULB-UHFFFAOYSA-N
XLogP2.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.85
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

propan-2-yl 2-methyl-6-(trifluoromethyl)benzoate
CID 150068549
1-[2-amino-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 98461840
2-amino-1-[2-amino-3-(trifluoromethyl)phenyl]ethanone
CID 105471934
1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate
CID 118040126
propan-2-yl 2-(2-phenylpropan-2-yl)benzoate
CID 175400116
1-ethoxypropan-2-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 103490942
[2-oxo-2-(4-propan-2-yloxycarbonylanilino)ethyl] 2-(trifluoromethyl)benzoate
CID 7838156
2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid
CID 68718515
propan-2-yl 3-bromo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367605
3-[2-amino-3-(trifluoromethyl)phenyl]-2-(dimethyl-λ4-sulfanylidene)-3-oxopropanenitrile
CID 102501174
propan-2-yl 2-amino-3-chloro-4-(difluoromethyl)benzoate
CID 104721946
[2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone
CID 68669697

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-amino-3-(trifluoromethyl)benzoate?
The IUPAC name of propan-2-yl 2-amino-3-(trifluoromethyl)benzoate (CID 60837934) is propan-2-yl 2-amino-3-(trifluoromethyl)benzoate.
What is the SMILES notation for propan-2-yl 2-amino-3-(trifluoromethyl)benzoate?
The canonical SMILES for propan-2-yl 2-amino-3-(trifluoromethyl)benzoate is CC(C)OC(=O)c1cccc(C(F)(F)F)c1N.
What is the InChIKey of propan-2-yl 2-amino-3-(trifluoromethyl)benzoate?
The InChIKey is RTNGFZQTYUGULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-6(2)17-10(16)7-4-3-5-8(9(7)15)11(12,13)14/h3-6H,15H2,1-2H3.
What are the key properties of propan-2-yl 2-amino-3-(trifluoromethyl)benzoate?
propan-2-yl 2-amino-3-(trifluoromethyl)benzoate has a molecular weight of 247.22 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-amino-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 60837934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).