tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate

C18H21F4NO3 — CID 58817540

IUPACtert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C18H21F4NO3/c1-17(2,3)26-16(25)23-9-7-11(8-10-23)15(24)12-5-4-6-13(14(12)19)18(20,21)22/h4-6,11H,7-10H2,1-3H3
InChIKeyMZIIHIAVKATWQV-UHFFFAOYSA-N
MW375.36 g/mol
LogP4.67
Rot. Bonds2

About tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate

tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate (PubChem CID 58817540) has the molecular formula C18H21F4NO3 and a molecular weight of 375.36 g/mol. Its IUPAC name is tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
PubChem CID58817540
Molecular FormulaC18H21F4NO3
Molecular Weight375.36 g/mol
Exact Mass375.15
IUPAC Nametert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)c2cccc(C(F)(F)F)c2F)CC1
InChIInChI=1S/C18H21F4NO3/c1-17(2,3)26-16(25)23-9-7-11(8-10-23)15(24)12-5-4-6-13(14(12)19)18(20,21)22/h4-6,11H,7-10H2,1-3H3
InChIKeyMZIIHIAVKATWQV-UHFFFAOYSA-N
XLogP4.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate (CID 58817540) is tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)c2cccc(C(F)(F)F)c2F)CC1.
What is the InChIKey of tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate?
The InChIKey is MZIIHIAVKATWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F4NO3/c1-17(2,3)26-16(25)23-9-7-11(8-10-23)15(24)12-5-4-6-13(14(12)19)18(20,21)22/h4-6,11H,7-10H2,1-3H3.
What are the key properties of tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate?
tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate has a molecular weight of 375.36 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate is sourced from PubChem (CID 58817540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).