tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate

C18H25F3N2O2 — CID 94001655

IUPACtert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H25F3N2O2/c1-17(2,3)25-16(24)23-11-5-4-6-15(23)12-22-14-9-7-13(8-10-14)18(19,20)21/h7-10,15,22H,4-6,11-12H2,1-3H3/t15-/m0/s1
InChIKeyAGKAKKFWVXEJRP-HNNXBMFYSA-N
MW358.40 g/mol
LogP4.91
Rot. Bonds3

About tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate

tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate (PubChem CID 94001655) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
PubChem CID94001655
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Nametert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1CNc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H25F3N2O2/c1-17(2,3)25-16(24)23-11-5-4-6-15(23)12-22-14-9-7-13(8-10-14)18(19,20)21/h7-10,15,22H,4-6,11-12H2,1-3H3/t15-/m0/s1
InChIKeyAGKAKKFWVXEJRP-HNNXBMFYSA-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 2-[[4-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 106634321
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl (2S)-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 170977694
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
tert-butyl 2-[(4-azidoanilino)methyl]piperidine-1-carboxylate
CID 169325722
tert-butyl 2-[4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]piperidine-1-carboxylate
CID 68997556
tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate
CID 106637002
tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 57355399
tert-butyl 2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]pyrrolidine-1-carboxylate;ethane
CID 155735409
tert-butyl 2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 102106848
tert-butyl 2-[[(4-fluorophenyl)carbamoylamino]methyl]piperidine-1-carboxylate
CID 23450132

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate (CID 94001655) is tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1CNc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
The InChIKey is AGKAKKFWVXEJRP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-17(2,3)25-16(24)23-11-5-4-6-15(23)12-22-14-9-7-13(8-10-14)18(19,20)21/h7-10,15,22H,4-6,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[[4-(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 (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 94001655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).