tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate

C17H24ClFN2O2 — CID 107364244

IUPACtert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C17H24ClFN2O2/c1-17(2,3)23-16(22)21-6-4-5-12(11-21)10-20-15-8-13(18)7-14(19)9-15/h7-9,12,20H,4-6,10-11H2,1-3H3
InChIKeyUBUNDMPKGHDQTB-UHFFFAOYSA-N
MW342.84 g/mol
LogP4.54
Rot. Bonds3

About tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate

tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate (PubChem CID 107364244) has the molecular formula C17H24ClFN2O2 and a molecular weight of 342.84 g/mol. Its IUPAC name is tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate
PubChem CID107364244
Molecular FormulaC17H24ClFN2O2
Molecular Weight342.84 g/mol
Exact Mass342.15
IUPAC Nametert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C17H24ClFN2O2/c1-17(2,3)23-16(22)21-6-4-5-12(11-21)10-20-15-8-13(18)7-14(19)9-15/h7-9,12,20H,4-6,10-11H2,1-3H3
InChIKeyUBUNDMPKGHDQTB-UHFFFAOYSA-N
XLogP4.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.84
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-[[2-(3-chloro-5-fluoroanilino)-2-cyclopropylacetyl]amino]piperidine-1-carboxylate
CID 67066787
tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377
tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate
CID 168638386
tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
CID 126811170
tert-butyl 3-[(3-fluoro-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113337644
tert-butyl 3-(3,5-difluoroanilino)piperidine-1-carboxylate
CID 103625864
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate (CID 107364244) is tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNc2cc(F)cc(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate?
The InChIKey is UBUNDMPKGHDQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2O2/c1-17(2,3)23-16(22)21-6-4-5-12(11-21)10-20-15-8-13(18)7-14(19)9-15/h7-9,12,20H,4-6,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate has a molecular weight of 342.84 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 107364244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).