tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate

C17H21ClF3NO3 — CID 67343381

IUPACtert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H21ClF3NO3/c1-15(2,3)25-14(23)22-8-6-16(24,7-9-22)11-4-5-13(18)12(10-11)17(19,20)21/h4-5,10,24H,6-9H2,1-3H3
InChIKeyQNWCHKVSTOQLCZ-UHFFFAOYSA-N
MW379.81 g/mol
LogP4.58
Rot. Bonds1

About tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate (PubChem CID 67343381) has the molecular formula C17H21ClF3NO3 and a molecular weight of 379.81 g/mol. Its IUPAC name is tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
PubChem CID67343381
Molecular FormulaC17H21ClF3NO3
Molecular Weight379.81 g/mol
Exact Mass379.12
IUPAC Nametert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H21ClF3NO3/c1-15(2,3)25-14(23)22-8-6-16(24,7-9-22)11-4-5-13(18)12(10-11)17(19,20)21/h4-5,10,24H,6-9H2,1-3H3
InChIKeyQNWCHKVSTOQLCZ-UHFFFAOYSA-N
XLogP4.58
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate (CID 67343381) is tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
The InChIKey is QNWCHKVSTOQLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF3NO3/c1-15(2,3)25-14(23)22-8-6-16(24,7-9-22)11-4-5-13(18)12(10-11)17(19,20)21/h4-5,10,24H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate has a molecular weight of 379.81 g/mol, XLogP of 4.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-chloro-3-(trifluoromethyl)phenyl]-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 67343381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).