tert-butyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate

C16H22F2N2O2 — CID 22558033

IUPACtert-butyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-8-6-11(7-9-20)19-12-4-5-13(17)14(18)10-12/h4-5,10-11,19H,6-9H2,1-3H3
InChIKeyDEPOYDLZVZAUAM-UHFFFAOYSA-N
MW312.36 g/mol
LogP3.78
Rot. Bonds2

About tert-butyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate

tert-butyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate (PubChem CID 22558033) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is tert-butyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate
PubChem CID22558033
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Nametert-butyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-8-6-11(7-9-20)19-12-4-5-13(17)14(18)10-12/h4-5,10-11,19H,6-9H2,1-3H3
InChIKeyDEPOYDLZVZAUAM-UHFFFAOYSA-N
XLogP3.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate (CID 22558033) is tert-butyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ccc(F)c(F)c2)CC1.
What is the InChIKey of tert-butyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate?
The InChIKey is DEPOYDLZVZAUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-8-6-11(7-9-20)19-12-4-5-13(17)14(18)10-12/h4-5,10-11,19H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate?
tert-butyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate has a molecular weight of 312.36 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,4-difluoroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 22558033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).