tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate

C17H20ClF4NO3 — CID 118120726

IUPACtert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(C(F)(F)F)cc(Cl)c2F)CC1
InChIInChI=1S/C17H20ClF4NO3/c1-16(2,3)26-15(24)23-6-4-11(5-7-23)25-13-9-10(17(20,21)22)8-12(18)14(13)19/h8-9,11H,4-7H2,1-3H3
InChIKeyXPZDFZFOBPCUAA-UHFFFAOYSA-N
MW397.80 g/mol
LogP5.28
Rot. Bonds2

About tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate

tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate (PubChem CID 118120726) has the molecular formula C17H20ClF4NO3 and a molecular weight of 397.80 g/mol. Its IUPAC name is tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
PubChem CID118120726
Molecular FormulaC17H20ClF4NO3
Molecular Weight397.80 g/mol
Exact Mass397.11
IUPAC Nametert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(C(F)(F)F)cc(Cl)c2F)CC1
InChIInChI=1S/C17H20ClF4NO3/c1-16(2,3)26-15(24)23-6-4-11(5-7-23)25-13-9-10(17(20,21)22)8-12(18)14(13)19/h8-9,11H,4-7H2,1-3H3
InChIKeyXPZDFZFOBPCUAA-UHFFFAOYSA-N
XLogP5.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.80
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(3-chloro-2-fluoro-5-methylphenoxy)piperidine-1-carboxylate
CID 118359717
tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
CID 171833683
tert-butyl 4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
CID 118120583
tert-butyl 4-[(2-amino-5-chloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 170715808
5-chloro-2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 59564264
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-[3-[(4-chlorophenyl)methyl]-2-fluorophenoxy]piperidine-1-carboxylate
CID 167388679
4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine;hydrochloride
CID 118353819
tert-butyl (3R)-3-[2,6-diamino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 59293613
tert-butyl (3S)-3-[2-amino-4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 126674607
5-fluoro-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 70270977
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate (CID 118120726) is tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(C(F)(F)F)cc(Cl)c2F)CC1.
What is the InChIKey of tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
The InChIKey is XPZDFZFOBPCUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF4NO3/c1-16(2,3)26-15(24)23-6-4-11(5-7-23)25-13-9-10(17(20,21)22)8-12(18)14(13)19/h8-9,11H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate has a molecular weight of 397.80 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-chloro-2-fluoro-5-(trifluoromethyl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 118120726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).