1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate

C20H21F3O2 — CID 118040126

IUPAC1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate
SMILESCC(OC(=O)c1cccc(C(F)(F)F)c1C(C)(C)C)c1ccccc1
InChIInChI=1S/C20H21F3O2/c1-13(14-9-6-5-7-10-14)25-18(24)15-11-8-12-16(20(21,22)23)17(15)19(2,3)4/h5-13H,1-4H3
InChIKeyQKDDSDKYRAKTPM-UHFFFAOYSA-N
MW350.38 g/mol
LogP5.92
Rot. Bonds3

About 1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate

1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate (PubChem CID 118040126) has the molecular formula C20H21F3O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate
PubChem CID118040126
Molecular FormulaC20H21F3O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate
SMILESCC(OC(=O)c1cccc(C(F)(F)F)c1C(C)(C)C)c1ccccc1
InChIInChI=1S/C20H21F3O2/c1-13(14-9-6-5-7-10-14)25-18(24)15-11-8-12-16(20(21,22)23)17(15)19(2,3)4/h5-13H,1-4H3
InChIKeyQKDDSDKYRAKTPM-UHFFFAOYSA-N
XLogP5.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.38
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenylethyl 2,3-difluorobenzoate
CID 62865632
2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethoxy]carbonylbenzoic acid
CID 68718515
propan-2-yl 2-amino-3-(trifluoromethyl)benzoate
CID 60837934
1-phenylethyl 3,5-ditert-butyl-4-hydroxy-2,6-bis(sulfanyl)benzoate
CID 88806443
1-phenylethyl benzoate
CID 174857426
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
propan-2-yl 2-(2-phenylpropan-2-yl)benzoate
CID 175400116
[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxybenzoate
CID 7890575
[(1R)-1-phenylethyl] 2-amino-5-methylbenzoate
CID 70281981
1-[2-(trifluoromethyl)phenyl]ethyl hydrogen carbonate
CID 67316617
pentadecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731280
tridecan-5-yl 2-fluoro-3-(trifluoromethyl)benzoate
CID 91731130

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate?
The IUPAC name of 1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate (CID 118040126) is 1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate.
What is the SMILES notation for 1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate?
The canonical SMILES for 1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate is CC(OC(=O)c1cccc(C(F)(F)F)c1C(C)(C)C)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate?
The InChIKey is QKDDSDKYRAKTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3O2/c1-13(14-9-6-5-7-10-14)25-18(24)15-11-8-12-16(20(21,22)23)17(15)19(2,3)4/h5-13H,1-4H3.
What are the key properties of 1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate?
1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate has a molecular weight of 350.38 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-tert-butyl-3-(trifluoromethyl)benzoate is sourced from PubChem (CID 118040126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).