2,2,2-trifluoroethyl N-[6-(diethylamino)-3-pyridinyl]carbamate

C12H16F3N3O2 — CID 47002275

IUPAC2,2,2-trifluoroethyl N-[6-(diethylamino)-3-pyridinyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCC(F)(F)F)cn1
InChIInChI=1S/C12H16F3N3O2/c1-3-18(4-2)10-6-5-9(7-16-10)17-11(19)20-8-12(13,14)15/h5-7H,3-4,8H2,1-2H3,(H,17,19)
InChIKeyAJELHUYWTNVSIX-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.04
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[6-(diethylamino)-3-pyridinyl]carbamate

2,2,2-trifluoroethyl N-[6-(diethylamino)-3-pyridinyl]carbamate (PubChem CID 47002275) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[6-(diethylamino)-3-pyridinyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[6-(diethylamino)-3-pyridinyl]carbamate
PubChem CID47002275
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name2,2,2-trifluoroethyl N-[6-(diethylamino)-3-pyridinyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OCC(F)(F)F)cn1
InChIInChI=1S/C12H16F3N3O2/c1-3-18(4-2)10-6-5-9(7-16-10)17-11(19)20-8-12(13,14)15/h5-7H,3-4,8H2,1-2H3,(H,17,19)
InChIKeyAJELHUYWTNVSIX-UHFFFAOYSA-N
XLogP3.04
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoroethyl N-[4-(diethylamino)phenyl]carbamate
CID 63180338
ethyl N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]carbamate
CID 61067882
(2R)-2-amino-N-[6-(diethylamino)-3-pyridinyl]-3,3-dimethylbutanamide
CID 103928749
2-amino-N-[6-(diethylamino)-3-pyridinyl]-3,3-dimethylbutanamide
CID 76887277
2-amino-N-[6-(diethylamino)-3-pyridinyl]-3-methylbutanamide
CID 43705956
3-amino-N-[6-(diethylamino)-3-pyridinyl]-2-methoxypropanamide
CID 106111585
N-[6-(diethylamino)-3-pyridinyl]-3-methylbut-2-enamide
CID 47243914
methyl 2-[[6-(diethylamino)-3-pyridinyl]amino]butanoate
CID 115352651
tert-butyl N-[6-(dipropylamino)-3-pyridinyl]carbamate
CID 113015728
N-[6-(diethylamino)-3-pyridinyl]-1H-pyrazole-4-carboxamide
CID 60971845
4-amino-N-[6-(diethylamino)-3-pyridinyl]-3-methylbutanamide
CID 81076308
2,2,2-trifluoroethyl N-(6-pyrazol-1-yl-3-pyridinyl)carbamate
CID 65168775

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[6-(diethylamino)-3-pyridinyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[6-(diethylamino)-3-pyridinyl]carbamate (CID 47002275) is 2,2,2-trifluoroethyl N-[6-(diethylamino)-3-pyridinyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[6-(diethylamino)-3-pyridinyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[6-(diethylamino)-3-pyridinyl]carbamate is CCN(CC)c1ccc(NC(=O)OCC(F)(F)F)cn1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[6-(diethylamino)-3-pyridinyl]carbamate?
The InChIKey is AJELHUYWTNVSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-3-18(4-2)10-6-5-9(7-16-10)17-11(19)20-8-12(13,14)15/h5-7H,3-4,8H2,1-2H3,(H,17,19).
What are the key properties of 2,2,2-trifluoroethyl N-[6-(diethylamino)-3-pyridinyl]carbamate?
2,2,2-trifluoroethyl N-[6-(diethylamino)-3-pyridinyl]carbamate has a molecular weight of 291.27 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[6-(diethylamino)-3-pyridinyl]carbamate is sourced from PubChem (CID 47002275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).