tert-butyl 4-[3-bromo-5-(difluoromethyl)phenoxy]piperidine-1-carboxylate

C17H22BrF2NO3 — CID 67954431

IUPACtert-butyl 4-[3-bromo-5-(difluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(Br)cc(C(F)F)c2)CC1
InChIInChI=1S/C17H22BrF2NO3/c1-17(2,3)24-16(22)21-6-4-13(5-7-21)23-14-9-11(15(19)20)8-12(18)10-14/h8-10,13,15H,4-7H2,1-3H3
InChIKeyOAXRQFCCVHMROV-UHFFFAOYSA-N
MW406.27 g/mol
LogP5.16
Rot. Bonds3

About tert-butyl 4-[3-bromo-5-(difluoromethyl)phenoxy]piperidine-1-carboxylate

tert-butyl 4-[3-bromo-5-(difluoromethyl)phenoxy]piperidine-1-carboxylate (PubChem CID 67954431) has the molecular formula C17H22BrF2NO3 and a molecular weight of 406.27 g/mol. Its IUPAC name is tert-butyl 4-[3-bromo-5-(difluoromethyl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-bromo-5-(difluoromethyl)phenoxy]piperidine-1-carboxylate
PubChem CID67954431
Molecular FormulaC17H22BrF2NO3
Molecular Weight406.27 g/mol
Exact Mass405.08
IUPAC Nametert-butyl 4-[3-bromo-5-(difluoromethyl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(Br)cc(C(F)F)c2)CC1
InChIInChI=1S/C17H22BrF2NO3/c1-17(2,3)24-16(22)21-6-4-13(5-7-21)23-14-9-11(15(19)20)8-12(18)10-14/h8-10,13,15H,4-7H2,1-3H3
InChIKeyOAXRQFCCVHMROV-UHFFFAOYSA-N
XLogP5.16
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.27
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 22492957
CID 22492957
CID 177852862
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CID 18700084
CID 18700084
CID 22052586
CID 22052586
CID 23595063
CID 23595063
CID 24902440
CID 24902440
CID 24902449
CID 24902449
CID 46941590
CID 46941590
CID 57832726
CID 57832726
CID 57930210
CID 57930210
CID 58737545
CID 58737545
CID 59233988
CID 59233988

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-bromo-5-(difluoromethyl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-bromo-5-(difluoromethyl)phenoxy]piperidine-1-carboxylate (CID 67954431) is tert-butyl 4-[3-bromo-5-(difluoromethyl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-bromo-5-(difluoromethyl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-bromo-5-(difluoromethyl)phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(Br)cc(C(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-bromo-5-(difluoromethyl)phenoxy]piperidine-1-carboxylate?
The InChIKey is OAXRQFCCVHMROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrF2NO3/c1-17(2,3)24-16(22)21-6-4-13(5-7-21)23-14-9-11(15(19)20)8-12(18)10-14/h8-10,13,15H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[3-bromo-5-(difluoromethyl)phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-bromo-5-(difluoromethyl)phenoxy]piperidine-1-carboxylate has a molecular weight of 406.27 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-bromo-5-(difluoromethyl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 67954431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).