tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate

C16H22F2N2O2 — CID 103625864

IUPACtert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cc(F)cc(F)c2)C1
InChIInChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-6-4-5-13(10-20)19-14-8-11(17)7-12(18)9-14/h7-9,13,19H,4-6,10H2,1-3H3
InChIKeyDIFGLRFFPVODHC-UHFFFAOYSA-N
MW312.36 g/mol
LogP3.78
Rot. Bonds2

About tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate

tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate (PubChem CID 103625864) has the molecular formula C16H22F2N2O2 and a molecular weight of 312.36 g/mol. Its IUPAC name is tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
PubChem CID103625864
Molecular FormulaC16H22F2N2O2
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Nametert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Nc2cc(F)cc(F)c2)C1
InChIInChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-6-4-5-13(10-20)19-14-8-11(17)7-12(18)9-14/h7-9,13,19H,4-6,10H2,1-3H3
InChIKeyDIFGLRFFPVODHC-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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Related Compounds

tert-butyl 3-(4-bromo-3,5-dimethylanilino)piperidine-1-carboxylate
CID 107572267
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 3-[3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 51064077
4-fluoro-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]benzoic acid
CID 113227118
tert-butyl 3-[(5-bromo-3-pyridinyl)amino]piperidine-1-carboxylate
CID 67958593
tert-butyl (3R)-3-(3-fluorosulfonyloxyanilino)piperidine-1-carboxylate
CID 166132844
tert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate
CID 67066787
tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103783496
tert-butyl (3S)-3-[(4-methyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 26385053
tert-butyl (3R)-3-[(3,5-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933973

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate (CID 103625864) is tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Nc2cc(F)cc(F)c2)C1.
What is the InChIKey of tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate?
The InChIKey is DIFGLRFFPVODHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O2/c1-16(2,3)22-15(21)20-6-4-5-13(10-20)19-14-8-11(17)7-12(18)9-14/h7-9,13,19H,4-6,10H2,1-3H3.
What are the key properties of tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate?
tert-butyl 3-(3,5-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 3-(3,5-difluoroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 103625864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).