[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate

C15H12F3NO2 — CID 60665378

IUPAC[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
SMILESNc1cccc(C(=O)OCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H12F3NO2/c16-15(17,18)12-5-1-3-10(7-12)9-21-14(20)11-4-2-6-13(19)8-11/h1-8H,9,19H2
InChIKeyAIPOZGLBCPTFGM-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.64
Rot. Bonds3

About [3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate

[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate (PubChem CID 60665378) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
PubChem CID60665378
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Name[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
SMILESNc1cccc(C(=O)OCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H12F3NO2/c16-15(17,18)12-5-1-3-10(7-12)9-21-14(20)11-4-2-6-13(19)8-11/h1-8H,9,19H2
InChIKeyAIPOZGLBCPTFGM-UHFFFAOYSA-N
XLogP3.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.64
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

1-(3-aminophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116548555
(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536
benzyl 3-aminobenzoate;methanol
CID 142867139
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
[3-(trifluoromethyl)phenyl]methyl 3-aminothiophene-2-carboxylate
CID 61315831
(3-bromo-4-fluorophenyl)methyl 3-aminobenzoate
CID 61238364
(4-chloro-3-fluorophenyl)methyl 3-aminobenzoate
CID 102801945
pyridin-3-ylmethyl 3-aminobenzoate
CID 61321631
benzyl 3-tert-butylbenzoate
CID 59132221
[3-(trifluoromethyl)phenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 35661532
3-amino-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]benzamide
CID 119771428
[3-(trifluoromethyl)phenyl]methyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 3574078

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate?
The IUPAC name of [3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate (CID 60665378) is [3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate?
The canonical SMILES for [3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate is Nc1cccc(C(=O)OCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate?
The InChIKey is AIPOZGLBCPTFGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c16-15(17,18)12-5-1-3-10(7-12)9-21-14(20)11-4-2-6-13(19)8-11/h1-8H,9,19H2.
What are the key properties of [3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate?
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate has a molecular weight of 295.26 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate is sourced from PubChem (CID 60665378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).