[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate

C16H12F3NO3 — CID 166350517

IUPAC[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate
SMILESNCC(=O)c1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H12F3NO3/c17-16(18,19)12-5-1-11(2-6-12)15(22)23-13-7-3-10(4-8-13)14(21)9-20/h1-8H,9,20H2
InChIKeyGOJNNDIJDLNIBU-UHFFFAOYSA-N
MW323.27 g/mol
LogP3.07
Rot. Bonds4

About [4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate

[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate (PubChem CID 166350517) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is [4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate
PubChem CID166350517
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate
SMILESNCC(=O)c1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C16H12F3NO3/c17-16(18,19)12-5-1-11(2-6-12)15(22)23-13-7-3-10(4-8-13)14(21)9-20/h1-8H,9,20H2
InChIKeyGOJNNDIJDLNIBU-UHFFFAOYSA-N
XLogP3.07
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-acetylphenyl) 4-(trifluoromethyl)benzoate
CID 71484812
(4-methoxyphenyl) 4-(trifluoromethyl)benzoate
CID 532480
[4-(4-methoxybenzoyl)phenyl] 4-(trifluoromethyl)benzoate
CID 101231372
(3,4-dimethylphenyl) 4-(trifluoromethyl)benzoate
CID 91726333
amino 4-(trifluoromethyl)benzoate
CID 23201930
cyclopenta-2,4-dien-1-yl 4-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]benzoate
CID 102250826
2-[3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl 3,5-diaminobenzoate
CID 66823302
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
2-[(E)-3-[4-[4-(trifluoromethyl)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl 3,5-diaminobenzoate
CID 66823301
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102146424
[4-(trifluoromethyl)phenyl] carbonofluoridate
CID 10774714
dibenzofuran-2-yl 4-(trifluoromethyl)benzoate
CID 2472761

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate?
The IUPAC name of [4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate (CID 166350517) is [4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate.
What is the SMILES notation for [4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate?
The canonical SMILES for [4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate is NCC(=O)c1ccc(OC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of [4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate?
The InChIKey is GOJNNDIJDLNIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c17-16(18,19)12-5-1-11(2-6-12)15(22)23-13-7-3-10(4-8-13)14(21)9-20/h1-8H,9,20H2.
What are the key properties of [4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate?
[4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate has a molecular weight of 323.27 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoacetyl)phenyl] 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 166350517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).