tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate

C17H23F3N2O2 — CID 51064077

IUPACtert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-9-5-8-14(11-22)21-13-7-4-6-12(10-13)17(18,19)20/h4,6-7,10,14,21H,5,8-9,11H2,1-3H3
InChIKeyUSNKDMFQLHTYBS-UHFFFAOYSA-N
MW344.38 g/mol
LogP4.52
Rot. Bonds2

About tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate

tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate (PubChem CID 51064077) has the molecular formula C17H23F3N2O2 and a molecular weight of 344.38 g/mol. Its IUPAC name is tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
PubChem CID51064077
Molecular FormulaC17H23F3N2O2
Molecular Weight344.38 g/mol
Exact Mass344.17
IUPAC Nametert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-9-5-8-14(11-22)21-13-7-4-6-12(10-13)17(18,19)20/h4,6-7,10,14,21H,5,8-9,11H2,1-3H3
InChIKeyUSNKDMFQLHTYBS-UHFFFAOYSA-N
XLogP4.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate
CID 166132844
2-chloro-1-[(3S)-3-[3-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 146567789
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
3-(methylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 62536564
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate
CID 107572267
tert-butyl 4-(3-methoxyanilino)azepane-1-carboxylate
CID 103980589
tert-butyl 3-(4-pyrazol-1-ylanilino)piperidine-1-carboxylate
CID 113227108
tert-butyl 3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylcarbamoyl]piperidine-1-carboxylate
CID 42935459
3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 45232169

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate (CID 51064077) is tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
The InChIKey is USNKDMFQLHTYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O2/c1-16(2,3)24-15(23)22-9-5-8-14(11-22)21-13-7-4-6-12(10-13)17(18,19)20/h4,6-7,10,14,21H,5,8-9,11H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate?
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate has a molecular weight of 344.38 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 51064077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).