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

C16H21ClFNO2 — CID 69229226

IUPACtert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C16H21ClFNO2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)12-4-5-13(17)14(18)10-12/h4-5,10-11H,6-9H2,1-3H3
InChIKeyGEYCCDXAMVPWNU-UHFFFAOYSA-N
MW313.80 g/mol
LogP4.59
Rot. Bonds1

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

tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate (PubChem CID 69229226) has the molecular formula C16H21ClFNO2 and a molecular weight of 313.80 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
PubChem CID69229226
Molecular FormulaC16H21ClFNO2
Molecular Weight313.80 g/mol
Exact Mass313.12
IUPAC Nametert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C16H21ClFNO2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)12-4-5-13(17)14(18)10-12/h4-5,10-11H,6-9H2,1-3H3
InChIKeyGEYCCDXAMVPWNU-UHFFFAOYSA-N
XLogP4.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl (3S,4S)-3-amino-4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 129387404
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 169498666
tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate
CID 58559209
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
CID 130199926
(3R)-3-(4-chloro-3-fluorophenyl)pyrrolidine-1-carboxamide
CID 173469704
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate (CID 69229226) is tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is GEYCCDXAMVPWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)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-fluorophenyl)piperidine-1-carboxylate?
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 313.80 g/mol, XLogP of 4.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 69229226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).