tert-butyl 6-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C20H24F3N3O2 — CID 140842156

IUPACtert-butyl 6-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN(c1ccc(C#N)c(C(F)(F)F)c1)C1CC2CC1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H24F3N3O2/c1-19(2,3)28-18(27)26-11-12-7-16(17(26)8-12)25(4)14-6-5-13(10-24)15(9-14)20(21,22)23/h5-6,9,12,16-17H,7-8,11H2,1-4H3
InChIKeyPYQQVNDAVAFNMT-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.41
Rot. Bonds2

About tert-butyl 6-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 140842156) has the molecular formula C20H24F3N3O2 and a molecular weight of 395.43 g/mol. Its IUPAC name is tert-butyl 6-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID140842156
Molecular FormulaC20H24F3N3O2
Molecular Weight395.43 g/mol
Exact Mass395.18
IUPAC Nametert-butyl 6-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCN(c1ccc(C#N)c(C(F)(F)F)c1)C1CC2CC1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C20H24F3N3O2/c1-19(2,3)28-18(27)26-11-12-7-16(17(26)8-12)25(4)14-6-5-13(10-24)15(9-14)20(21,22)23/h5-6,9,12,16-17H,7-8,11H2,1-4H3
InChIKeyPYQQVNDAVAFNMT-UHFFFAOYSA-N
XLogP4.41
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[4-cyano-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)anilino]acetate
CID 11749814
4-[cyclopentyl(methyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11521859
tert-butyl 8-[4-cyano-3-(trifluoromethyl)phenyl]-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 172908838
tert-butyl 6-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876498
4-[methyl(oxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 43611169
tert-butyl 7-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171968563
N-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]acetamide
CID 143635671
2-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-N,N-dimethylacetamide
CID 43375326
N-[4-cyano-3-(trifluoromethyl)phenyl]-N-methylprop-2-enamide
CID 141070134
tert-butyl 4-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611092
tert-butyl (1R,4S,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 124710459
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 140842156) is tert-butyl 6-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CN(c1ccc(C#N)c(C(F)(F)F)c1)C1CC2CC1N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PYQQVNDAVAFNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O2/c1-19(2,3)28-18(27)26-11-12-7-16(17(26)8-12)25(4)14-6-5-13(10-24)15(9-14)20(21,22)23/h5-6,9,12,16-17H,7-8,11H2,1-4H3.
What are the key properties of tert-butyl 6-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[4-cyano-N-methyl-3-(trifluoromethyl)anilino]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 140842156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).