tert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane

C17H24F4N2O2 — CID 145136282

IUPACtert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NCc1cc(C(F)(F)F)nc(C2CC2)c1F
InChIInChI=1S/C15H18F4N2O2.C2H6/c1-14(2,3)23-13(22)20-7-9-6-10(15(17,18)19)21-12(11(9)16)8-4-5-8;1-2/h6,8H,4-5,7H2,1-3H3,(H,20,22);1-2H3
InChIKeyRNYJKZJRAFHQQT-UHFFFAOYSA-N
MW364.38 g/mol
LogP5.17
Rot. Bonds3

About tert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane

tert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane (PubChem CID 145136282) has the molecular formula C17H24F4N2O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is tert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane
PubChem CID145136282
Molecular FormulaC17H24F4N2O2
Molecular Weight364.38 g/mol
Exact Mass364.18
IUPAC Nametert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)NCc1cc(C(F)(F)F)nc(C2CC2)c1F
InChIInChI=1S/C15H18F4N2O2.C2H6/c1-14(2,3)23-13(22)20-7-9-6-10(15(17,18)19)21-12(11(9)16)8-4-5-8;1-2/h6,8H,4-5,7H2,1-3H3,(H,20,22);1-2H3
InChIKeyRNYJKZJRAFHQQT-UHFFFAOYSA-N
XLogP5.17
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.38
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[[2-amino-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate
CID 122536420
tert-butyl N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]carbamate
CID 59637276
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
tert-butyl N-[2-[4-(hydroxymethyl)-2-methoxy-6-(trifluoromethyl)-3-pyridinyl]ethyl]carbamate
CID 69221542
tert-butyl N-[[2-[(cyclopropylamino)methyl]phenyl]methyl]carbamate
CID 107248664
tert-butyl N-[(6-cyclopropyl-1H-benzimidazol-2-yl)methyl]carbamate
CID 144734219
2,6-difluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 83410744
tert-butyl N-[[(1R,2S)-2-(trifluoromethyl)cyclobutyl]methyl]carbamate
CID 155904648
tert-butyl N-[[1-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-2-yl]methyl]carbamate
CID 133397095
tert-butyl N-[(2-fluoro-4-methylphenyl)methyl]carbamate
CID 158865202
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 171666541

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane (CID 145136282) is tert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane is CC.CC(C)(C)OC(=O)NCc1cc(C(F)(F)F)nc(C2CC2)c1F.
What is the InChIKey of tert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane?
The InChIKey is RNYJKZJRAFHQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4N2O2.C2H6/c1-14(2,3)23-13(22)20-7-9-6-10(15(17,18)19)21-12(11(9)16)8-4-5-8;1-2/h6,8H,4-5,7H2,1-3H3,(H,20,22);1-2H3.
What are the key properties of tert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane?
tert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane has a molecular weight of 364.38 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-cyclopropyl-3-fluoro-6-(trifluoromethyl)-4-pyridinyl]methyl]carbamate;ethane is sourced from PubChem (CID 145136282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).