tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate

C18H25F3N2O2 — CID 57355399

IUPACtert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNc1ccccc1C(F)(F)F
InChIInChI=1S/C18H25F3N2O2/c1-17(2,3)25-16(24)23-11-7-6-8-13(23)12-22-15-10-5-4-9-14(15)18(19,20)21/h4-5,9-10,13,22H,6-8,11-12H2,1-3H3
InChIKeyCFYUCPFCVRTOMT-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.91
Rot. Bonds3

About tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate (PubChem CID 57355399) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
PubChem CID57355399
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Nametert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNc1ccccc1C(F)(F)F
InChIInChI=1S/C18H25F3N2O2/c1-17(2,3)25-16(24)23-11-7-6-8-13(23)12-22-15-10-5-4-9-14(15)18(19,20)21/h4-5,9-10,13,22H,6-8,11-12H2,1-3H3
InChIKeyCFYUCPFCVRTOMT-UHFFFAOYSA-N
XLogP4.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
tert-butyl 2-[[(2-methyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 106634097
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]piperidine-1-carboxylate
CID 95257239
tert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate
CID 142118284
tert-butyl (2S)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 170977694
tert-butyl 2-[(quinolin-2-ylamino)methyl]piperidine-1-carboxylate
CID 86593668
tert-butyl (2R)-2-[[(2-bromophenyl)methylamino]methyl]piperidine-1-carboxylate
CID 97056784
tert-butyl 2-[[(2-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 86848385
tert-butyl 2-[[(2-fluorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71631754
tert-butyl 2-[[4-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 106634321
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate (CID 57355399) is tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CNc1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
The InChIKey is CFYUCPFCVRTOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-17(2,3)25-16(24)23-11-7-6-8-13(23)12-22-15-10-5-4-9-14(15)18(19,20)21/h4-5,9-10,13,22H,6-8,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 57355399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).