tert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate

C18H23F2N3O2 — CID 67090563

IUPACtert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNc1c(F)cc(C#N)cc1F
InChIInChI=1S/C18H23F2N3O2/c1-18(2,3)25-17(24)23-7-5-4-6-13(23)11-22-16-14(19)8-12(10-21)9-15(16)20/h8-9,13,22H,4-7,11H2,1-3H3
InChIKeyWEYYFAKKSDXLAF-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.04
Rot. Bonds3

About tert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate

tert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate (PubChem CID 67090563) has the molecular formula C18H23F2N3O2 and a molecular weight of 351.40 g/mol. Its IUPAC name is tert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate
PubChem CID67090563
Molecular FormulaC18H23F2N3O2
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Nametert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNc1c(F)cc(C#N)cc1F
InChIInChI=1S/C18H23F2N3O2/c1-18(2,3)25-17(24)23-7-5-4-6-13(23)11-22-16-14(19)8-12(10-21)9-15(16)20/h8-9,13,22H,4-7,11H2,1-3H3
InChIKeyWEYYFAKKSDXLAF-UHFFFAOYSA-N
XLogP4.04
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[(4-cyano-2,6-difluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 67091046
tert-butyl 2-[(2,4,6-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638684
tert-butyl (2S)-2-[[(5-cyano-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 91203490
tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638370
tert-butyl 2-[[(3,4-difluorophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 113227594
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
tert-butyl 2-[[(2-cyano-2-methylpropyl)amino]methyl]piperidine-1-carboxylate
CID 106634472
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl (2R)-2-[(4-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 86329754
tert-butyl 2-[(tert-butylamino)methyl]piperidine-1-carboxylate
CID 106632784
tert-butyl 2-[[(2-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 86848385
tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate (CID 67090563) is tert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CNc1c(F)cc(C#N)cc1F.
What is the InChIKey of tert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate?
The InChIKey is WEYYFAKKSDXLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N3O2/c1-18(2,3)25-17(24)23-7-5-4-6-13(23)11-22-16-14(19)8-12(10-21)9-15(16)20/h8-9,13,22H,4-7,11H2,1-3H3.
What are the key properties of tert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate?
tert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-cyano-2,6-difluoroanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67090563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).