tert-butyl 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidine-1-carboxylate

C19H26F3NO2 — CID 18187703

IUPACtert-butyl 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCC(F)(F)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H26F3NO2/c1-18(2,3)25-17(24)23-12-9-14(10-13-23)8-11-19(21,22)15-4-6-16(20)7-5-15/h4-7,14H,8-13H2,1-3H3
InChIKeyXMVWYDYYDZTGTP-UHFFFAOYSA-N
MW357.42 g/mol
LogP5.34
Rot. Bonds4

About tert-butyl 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidine-1-carboxylate

tert-butyl 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidine-1-carboxylate (PubChem CID 18187703) has the molecular formula C19H26F3NO2 and a molecular weight of 357.42 g/mol. Its IUPAC name is tert-butyl 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidine-1-carboxylate
PubChem CID18187703
Molecular FormulaC19H26F3NO2
Molecular Weight357.42 g/mol
Exact Mass357.19
IUPAC Nametert-butyl 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCC(F)(F)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H26F3NO2/c1-18(2,3)25-17(24)23-12-9-14(10-13-23)8-11-19(21,22)15-4-6-16(20)7-5-15/h4-7,14H,8-13H2,1-3H3
InChIKeyXMVWYDYYDZTGTP-UHFFFAOYSA-N
XLogP5.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.42
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidine-1-carboxylate (CID 18187703) is tert-butyl 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCC(F)(F)c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidine-1-carboxylate?
The InChIKey is XMVWYDYYDZTGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3NO2/c1-18(2,3)25-17(24)23-12-9-14(10-13-23)8-11-19(21,22)15-4-6-16(20)7-5-15/h4-7,14H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidine-1-carboxylate?
tert-butyl 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidine-1-carboxylate has a molecular weight of 357.42 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3,3-difluoro-3-(4-fluorophenyl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 18187703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).