tert-butyl 4-[(3,5-difluorophenyl)-phenylmethylidene]piperidine-1-carboxylate

C23H25F2NO2 — CID 67046487

IUPACtert-butyl 4-[(3,5-difluorophenyl)-phenylmethylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C(c2ccccc2)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C23H25F2NO2/c1-23(2,3)28-22(27)26-11-9-17(10-12-26)21(16-7-5-4-6-8-16)18-13-19(24)15-20(25)14-18/h4-8,13-15H,9-12H2,1-3H3
InChIKeyRVBMYPZRHVEHNW-UHFFFAOYSA-N
MW385.45 g/mol
LogP5.80
Rot. Bonds2

About tert-butyl 4-[(3,5-difluorophenyl)-phenylmethylidene]piperidine-1-carboxylate

tert-butyl 4-[(3,5-difluorophenyl)-phenylmethylidene]piperidine-1-carboxylate (PubChem CID 67046487) has the molecular formula C23H25F2NO2 and a molecular weight of 385.45 g/mol. Its IUPAC name is tert-butyl 4-[(3,5-difluorophenyl)-phenylmethylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3,5-difluorophenyl)-phenylmethylidene]piperidine-1-carboxylate
PubChem CID67046487
Molecular FormulaC23H25F2NO2
Molecular Weight385.45 g/mol
Exact Mass385.19
IUPAC Nametert-butyl 4-[(3,5-difluorophenyl)-phenylmethylidene]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=C(c2ccccc2)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C23H25F2NO2/c1-23(2,3)28-22(27)26-11-9-17(10-12-26)21(16-7-5-4-6-8-16)18-13-19(24)15-20(25)14-18/h4-8,13-15H,9-12H2,1-3H3
InChIKeyRVBMYPZRHVEHNW-UHFFFAOYSA-N
XLogP5.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.45
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3,5-difluorophenyl)-phenylmethylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3,5-difluorophenyl)-phenylmethylidene]piperidine-1-carboxylate (CID 67046487) is tert-butyl 4-[(3,5-difluorophenyl)-phenylmethylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3,5-difluorophenyl)-phenylmethylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3,5-difluorophenyl)-phenylmethylidene]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=C(c2ccccc2)c2cc(F)cc(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[(3,5-difluorophenyl)-phenylmethylidene]piperidine-1-carboxylate?
The InChIKey is RVBMYPZRHVEHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2NO2/c1-23(2,3)28-22(27)26-11-9-17(10-12-26)21(16-7-5-4-6-8-16)18-13-19(24)15-20(25)14-18/h4-8,13-15H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-[(3,5-difluorophenyl)-phenylmethylidene]piperidine-1-carboxylate?
tert-butyl 4-[(3,5-difluorophenyl)-phenylmethylidene]piperidine-1-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3,5-difluorophenyl)-phenylmethylidene]piperidine-1-carboxylate is sourced from PubChem (CID 67046487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).