benzyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate

C22H25F2NO2 — CID 18187860

IUPACbenzyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CCC(F)(F)c2ccccc2)CC1
InChIInChI=1S/C22H25F2NO2/c23-22(24,20-9-5-2-6-10-20)14-11-18-12-15-25(16-13-18)21(26)27-17-19-7-3-1-4-8-19/h1-10,18H,11-17H2
InChIKeyXNIZRSRLYZYILV-UHFFFAOYSA-N
MW373.44 g/mol
LogP5.61
Rot. Bonds6

About benzyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate

benzyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate (PubChem CID 18187860) has the molecular formula C22H25F2NO2 and a molecular weight of 373.44 g/mol. Its IUPAC name is benzyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate
PubChem CID18187860
Molecular FormulaC22H25F2NO2
Molecular Weight373.44 g/mol
Exact Mass373.19
IUPAC Namebenzyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(CCC(F)(F)c2ccccc2)CC1
InChIInChI=1S/C22H25F2NO2/c23-22(24,20-9-5-2-6-10-20)14-11-18-12-15-25(16-13-18)21(26)27-17-19-7-3-1-4-8-19/h1-10,18H,11-17H2
InChIKeyXNIZRSRLYZYILV-UHFFFAOYSA-N
XLogP5.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.44
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate (CID 18187860) is benzyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(CCC(F)(F)c2ccccc2)CC1.
What is the InChIKey of benzyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate?
The InChIKey is XNIZRSRLYZYILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO2/c23-22(24,20-9-5-2-6-10-20)14-11-18-12-15-25(16-13-18)21(26)27-17-19-7-3-1-4-8-19/h1-10,18H,11-17H2.
What are the key properties of benzyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate?
benzyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate has a molecular weight of 373.44 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3,3-difluoro-3-phenylpropyl)piperidine-1-carboxylate is sourced from PubChem (CID 18187860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).