tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate

C18H21F6NO3 — CID 24902462

IUPACtert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H21F6NO3/c1-16(2,3)28-15(26)25-6-4-5-13(10-25)27-14-8-11(17(19,20)21)7-12(9-14)18(22,23)24/h7-9,13H,4-6,10H2,1-3H3
InChIKeyXRMBHQVTBNKBDE-UHFFFAOYSA-N
MW413.36 g/mol
LogP5.50
Rot. Bonds2

About tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate

tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate (PubChem CID 24902462) has the molecular formula C18H21F6NO3 and a molecular weight of 413.36 g/mol. Its IUPAC name is tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
PubChem CID24902462
Molecular FormulaC18H21F6NO3
Molecular Weight413.36 g/mol
Exact Mass413.14
IUPAC Nametert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H21F6NO3/c1-16(2,3)28-15(26)25-6-4-5-13(10-25)27-14-8-11(17(19,20)21)7-12(9-14)18(22,23)24/h7-9,13H,4-6,10H2,1-3H3
InChIKeyXRMBHQVTBNKBDE-UHFFFAOYSA-N
XLogP5.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.36
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3-amino-5-fluorophenoxy)piperidine-1-carboxylate
CID 57433448
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293613
tert-butyl 3-(3-iodophenoxy)piperidine-1-carboxylate
CID 67203985
tert-butyl 3-[(2-methoxy-6-methyl-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 146284888
[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]oxyphenyl]-oxidoazanium
CID 142830467
tert-butyl (3R)-3-(trifluoromethoxy)piperidine-1-carboxylate
CID 97109495
tert-butyl 3-[3-(dimethylamino)phenoxy]piperidine-1-carboxylate
CID 24902463
tert-butyl (3R)-3-[4-[(Z)-2-phenylethenyl]phenoxy]piperidine-1-carboxylate
CID 99902919
tert-butyl (3R)-3-(3-chloro-4-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 170566656
tert-butyl 3-[4-amino-3-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 166611413
tert-butyl (3S)-3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 126674607

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate (CID 24902462) is tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Oc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The InChIKey is XRMBHQVTBNKBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F6NO3/c1-16(2,3)28-15(26)25-6-4-5-13(10-25)27-14-8-11(17(19,20)21)7-12(9-14)18(22,23)24/h7-9,13H,4-6,10H2,1-3H3.
What are the key properties of tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate has a molecular weight of 413.36 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3,5-bis(trifluoromethyl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 24902462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).