tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate

C17H22F3NO3 — CID 24902538

IUPACtert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COc2c(F)cc(F)cc2F)C1
InChIInChI=1S/C17H22F3NO3/c1-17(2,3)24-16(22)21-6-4-5-11(9-21)10-23-15-13(19)7-12(18)8-14(15)20/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyRKLNADHORYWALQ-UHFFFAOYSA-N
MW345.36 g/mol
LogP4.13
Rot. Bonds3

About tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate

tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate (PubChem CID 24902538) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
PubChem CID24902538
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nametert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COc2c(F)cc(F)cc2F)C1
InChIInChI=1S/C17H22F3NO3/c1-17(2,3)24-16(22)21-6-4-5-11(9-21)10-23-15-13(19)7-12(18)8-14(15)20/h7-8,11H,4-6,9-10H2,1-3H3
InChIKeyRKLNADHORYWALQ-UHFFFAOYSA-N
XLogP4.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 118284892
tert-butyl 3-[(3,5-difluoro-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 135135166
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl (3S)-3-[(3-methylpyrazin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 95731970
tert-butyl 3-[[4-(hydroxymethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 155887414
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315
tert-butyl 3-[(4-ethynylphenoxy)methyl]piperidine-1-carboxylate
CID 155887415
tert-butyl 3-[[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]methyl]piperidine-1-carboxylate
CID 58146060

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate (CID 24902538) is tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(COc2c(F)cc(F)cc2F)C1.
What is the InChIKey of tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is RKLNADHORYWALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-17(2,3)24-16(22)21-6-4-5-11(9-21)10-23-15-13(19)7-12(18)8-14(15)20/h7-8,11H,4-6,9-10H2,1-3H3.
What are the key properties of tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 24902538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).