tert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate

C17H23BrFNO2 — CID 121339633

IUPACtert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(CF)ccc2Br)CC1
InChIInChI=1S/C17H23BrFNO2/c1-17(2,3)22-16(21)20-8-6-13(7-9-20)14-10-12(11-19)4-5-15(14)18/h4-5,10,13H,6-9,11H2,1-3H3
InChIKeyJINSVAHVEDXZIU-UHFFFAOYSA-N
MW372.28 g/mol
LogP5.03
Rot. Bonds2

About tert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 121339633) has the molecular formula C17H23BrFNO2 and a molecular weight of 372.28 g/mol. Its IUPAC name is tert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID121339633
Molecular FormulaC17H23BrFNO2
Molecular Weight372.28 g/mol
Exact Mass371.09
IUPAC Nametert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(CF)ccc2Br)CC1
InChIInChI=1S/C17H23BrFNO2/c1-17(2,3)22-16(21)20-8-6-13(7-9-20)14-10-12(11-19)4-5-15(14)18/h4-5,10,13H,6-9,11H2,1-3H3
InChIKeyJINSVAHVEDXZIU-UHFFFAOYSA-N
XLogP5.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.28
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]piperidine-1-carboxylate
CID 171369398
tert-butyl 4-[4-fluoro-2-(hydroxymethyl)phenyl]piperidine-1-carboxylate
CID 59327647
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 4-[4-bromo-2-(tert-butylamino)phenyl]piperidine-1-carboxylate
CID 170437093
tert-butyl 4-(5-tert-butyl-2-hydroxyphenyl)piperidine-1-carboxylate
CID 171109282
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104
tert-butyl 4-[2-(4-bromo-3-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 156792768
tert-butyl 4-(2-amino-5-methylphenyl)piperidine-1-carboxylate
CID 172675049
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate (CID 121339633) is tert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(CF)ccc2Br)CC1.
What is the InChIKey of tert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is JINSVAHVEDXZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO2/c1-17(2,3)22-16(21)20-8-6-13(7-9-20)14-10-12(11-19)4-5-15(14)18/h4-5,10,13H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 372.28 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-bromo-5-(fluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 121339633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).