tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate

C17H24ClFN2O2 — CID 103730126

IUPACtert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H24ClFN2O2/c1-17(2,3)23-16(22)21-8-6-12(7-9-21)11-20-15-5-4-13(19)10-14(15)18/h4-5,10,12,20H,6-9,11H2,1-3H3
InChIKeyPPTHBTXXTPUVJW-UHFFFAOYSA-N
MW342.84 g/mol
LogP4.54
Rot. Bonds3

About tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate (PubChem CID 103730126) has the molecular formula C17H24ClFN2O2 and a molecular weight of 342.84 g/mol. Its IUPAC name is tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
PubChem CID103730126
Molecular FormulaC17H24ClFN2O2
Molecular Weight342.84 g/mol
Exact Mass342.15
IUPAC Nametert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H24ClFN2O2/c1-17(2,3)23-16(22)21-8-6-12(7-9-21)11-20-15-5-4-13(19)10-14(15)18/h4-5,10,12,20H,6-9,11H2,1-3H3
InChIKeyPPTHBTXXTPUVJW-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 4-[[2-(2,3-dihydroxypropylamino)-4-fluoroanilino]methyl]piperidine-1-carboxylate
CID 168595044
tert-butyl 4-[(4-bromo-2,3-dichloroanilino)methyl]piperidine-1-carboxylate
CID 114001569
tert-butyl 4-[(2-chloro-4-fluorophenyl)methoxy]piperidine-1-carboxylate
CID 118110637
tert-butyl 4-[[2-(2-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710678
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
tert-butyl 4-[(3-bromo-4-chloroanilino)methyl]piperidine-1-carboxylate
CID 103743900
tert-butyl 4-[[2-(4-chlorophenyl)-4-fluorophenyl]carbamoyloxymethyl]piperidine-1-carboxylate
CID 138710937
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid
CID 156761300
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
tert-butyl 4-[[(6-chloro-3-cyclopropylpyridazin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 155594602

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate (CID 103730126) is tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2ccc(F)cc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate?
The InChIKey is PPTHBTXXTPUVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2O2/c1-17(2,3)23-16(22)21-8-6-12(7-9-21)11-20-15-5-4-13(19)10-14(15)18/h4-5,10,12,20H,6-9,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-chloro-4-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 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103730126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).