tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate

C16H21ClFNO3 — CID 24902450

IUPACtert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C16H21ClFNO3/c1-16(2,3)22-15(20)19-8-6-11(7-9-19)21-12-4-5-13(17)14(18)10-12/h4-5,10-11H,6-9H2,1-3H3
InChIKeyGCNAFXZJMVAETO-UHFFFAOYSA-N
MW329.80 g/mol
LogP4.26
Rot. Bonds2

About tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate

tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate (PubChem CID 24902450) has the molecular formula C16H21ClFNO3 and a molecular weight of 329.80 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
PubChem CID24902450
Molecular FormulaC16H21ClFNO3
Molecular Weight329.80 g/mol
Exact Mass329.12
IUPAC Nametert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C16H21ClFNO3/c1-16(2,3)22-15(20)19-8-6-11(7-9-19)21-12-4-5-13(17)14(18)10-12/h4-5,10-11H,6-9H2,1-3H3
InChIKeyGCNAFXZJMVAETO-UHFFFAOYSA-N
XLogP4.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
CID 11212544
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl (3R,4S)-3-(4-chloro-3-fluorophenoxy)-4-hydroxypyrrolidine-1-carboxylate
CID 131733492
tert-butyl 4-(5-amino-2-chlorophenoxy)piperidine-1-carboxylate
CID 171833683
tert-butyl 4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine-1-carboxylate;4-(4-chloro-3-cyclopentyloxyphenoxy)piperidine
CID 159437456
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-(4-amino-3-methylphenoxy)piperidine-1-carboxylate
CID 18542772
tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxybenzoic acid
CID 10545874
tert-butyl 4-(3-chloro-2-fluoro-5-methylphenoxy)piperidine-1-carboxylate
CID 118359717
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate (CID 24902450) is tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate?
The InChIKey is GCNAFXZJMVAETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO3/c1-16(2,3)22-15(20)19-8-6-11(7-9-19)21-12-4-5-13(17)14(18)10-12/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate?
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate has a molecular weight of 329.80 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 24902450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).