tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate

C18H23ClF3NO3 — CID 175975410

IUPACtert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H23ClF3NO3/c1-17(2,3)26-16(24)23-8-6-14(7-9-23)25-11-12-4-5-13(10-15(12)19)18(20,21)22/h4-5,10,14H,6-9,11H2,1-3H3
InChIKeyQYLRFXGTBZKPQR-UHFFFAOYSA-N
MW393.83 g/mol
LogP5.27
Rot. Bonds3

About tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate

tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate (PubChem CID 175975410) has the molecular formula C18H23ClF3NO3 and a molecular weight of 393.83 g/mol. Its IUPAC name is tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
PubChem CID175975410
Molecular FormulaC18H23ClF3NO3
Molecular Weight393.83 g/mol
Exact Mass393.13
IUPAC Nametert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C18H23ClF3NO3/c1-17(2,3)26-16(24)23-8-6-14(7-9-23)25-11-12-4-5-13(10-15(12)19)18(20,21)22/h4-5,10,14H,6-9,11H2,1-3H3
InChIKeyQYLRFXGTBZKPQR-UHFFFAOYSA-N
XLogP5.27
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.83
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-fluoro-5-chlorobenzyloxy)-N-(t-butoxycarbonyl)-N-(isopropyl)butylamine
CID 21196096
Tert-butyl 4-(4-trifluoromethylbenzyloxy)piperidine-1-carboxylate
CID 23081330
Benzyl 4-(2-chlorophenyl)-4-fluoropiperidine-1-carboxylate
CID 23157020
(R)-tert-butyl 3-((R)-(2-aminoethoxy)(3-chloro-4-fluorophenyl)methyl)piperidine-1-carboxylate
CID 58017391
tert-butyl (3R)-3-[(R)-(3-chloro-5-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate
CID 58017406
tert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate
CID 58017414
tert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate
CID 58246917
tert-butyl (3R)-3-[(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate
CID 58247009
tert-Butyl 4-((3-chloro-5-(trifluoromethyl)benzyloxy)methyl)-4-phenylpiperidine-1-carboxylate
CID 58993451
3-methyl 1-(phenylmethyl) 4-[3-chloro-4-(trifluoromethyl)phenyl]-5,6-dihydro-1,3(2H)-pyridinedicarboxylate
CID 59256027
phenylmethyl 4-[3-chloro-4-(trifluoromethyl)phenyl]-5-(hydroxymethyl)-3,6-dihydro-1(2H)-pyridinecarboxylate
CID 59256036
1-(tert-Butoxycarbonyl)-4-[2-[4-(trifluoromethyl)benzyloxy]ethyl]piperidine
CID 59371591

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate (CID 175975410) is tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCc2ccc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate?
The InChIKey is QYLRFXGTBZKPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClF3NO3/c1-17(2,3)26-16(24)23-8-6-14(7-9-23)25-11-12-4-5-13(10-15(12)19)18(20,21)22/h4-5,10,14H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate?
tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate has a molecular weight of 393.83 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-chloro-4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 175975410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).