tert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate

C14H17F3N2O3 — CID 167248602

IUPACtert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(=O)c1ccc(N(CC(F)(F)F)C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C14H17F3N2O3/c1-9(20)10-5-6-11(18-7-10)19(8-14(15,16)17)12(21)22-13(2,3)4/h5-7H,8H2,1-4H3
InChIKeyHBYGZJORYOJJQP-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.59
Rot. Bonds3

About tert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 167248602) has the molecular formula C14H17F3N2O3 and a molecular weight of 318.30 g/mol. Its IUPAC name is tert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID167248602
Molecular FormulaC14H17F3N2O3
Molecular Weight318.30 g/mol
Exact Mass318.12
IUPAC Nametert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(=O)c1ccc(N(CC(F)(F)F)C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C14H17F3N2O3/c1-9(20)10-5-6-11(18-7-10)19(8-14(15,16)17)12(21)22-13(2,3)4/h5-7H,8H2,1-4H3
InChIKeyHBYGZJORYOJJQP-UHFFFAOYSA-N
XLogP3.59
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(5-acetylpyrimidin-2-yl)-N-methylcarbamate
CID 140897159
tert-butyl N-[4-[2-[di(propan-2-yl)amino]ethyl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
CID 174916082
tert-butyl N-(5-amino-2-pyridinyl)-N-[2-(dimethylamino)ethyl]carbamate
CID 170324871
1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethanone
CID 126484044
tert-butyl 6-(aminomethyl)pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 139026838
tert-butyl 6-fluoropyridine-3-carboxylate
CID 66756622
tert-butyl N-(4-acetyl-2-pyridinyl)-N-methylcarbamate
CID 70946479
6-(dimethylamino)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)pyridine-3-carboxamide
CID 103857272
tert-butyl N-[2-[6-(dimethylamino)-3-pyridinyl]-2-oxoethyl]carbamate
CID 54302318
tert-butyl N-[4-[4-(ethylcarbamoyl)-1,3-oxazol-2-yl]-2-pyridinyl]-N-(2,2,2-trifluoroethyl)carbamate
CID 142616322
tert-butyl N-ethyl-N-[5-(1-ethylpyrrolidin-2-yl)-2-pyridinyl]carbamate
CID 102540798
tert-butyl N-(2-aminoethyl)-N-pyridin-2-ylcarbamate
CID 83717032

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate (CID 167248602) is tert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate is CC(=O)c1ccc(N(CC(F)(F)F)C(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is HBYGZJORYOJJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O3/c1-9(20)10-5-6-11(18-7-10)19(8-14(15,16)17)12(21)22-13(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate?
tert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 318.30 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-acetyl-2-pyridinyl)-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 167248602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).