3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one

C13H17F3N2O2 — CID 107486381

IUPAC3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
SMILESCC(CN(CCO)CC(F)F)C(=O)c1ccc(F)cn1
InChIInChI=1S/C13H17F3N2O2/c1-9(7-18(4-5-19)8-12(15)16)13(20)11-3-2-10(14)6-17-11/h2-3,6,9,12,19H,4-5,7-8H2,1H3
InChIKeySKNGTVQJKGPIPD-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.60
Rot. Bonds8

About 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one

3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one (PubChem CID 107486381) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
PubChem CID107486381
Molecular FormulaC13H17F3N2O2
Molecular Weight290.28 g/mol
Exact Mass290.12
IUPAC Name3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
SMILESCC(CN(CCO)CC(F)F)C(=O)c1ccc(F)cn1
InChIInChI=1S/C13H17F3N2O2/c1-9(7-18(4-5-19)8-12(15)16)13(20)11-3-2-10(14)6-17-11/h2-3,6,9,12,19H,4-5,7-8H2,1H3
InChIKeySKNGTVQJKGPIPD-UHFFFAOYSA-N
XLogP1.60
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[cyclopropyl(2-hydroxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
CID 112586221
3-[2-(dimethylamino)ethyl-propylamino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
CID 115941018
3-[ethyl(2-methoxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
CID 112586213
3-[cyclopropyl(propyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
CID 112586193
1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
CID 58180918
3-[cyclobutylmethyl(methyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
CID 112586223
1-(5-fluoro-2-pyridinyl)-3-[(3-hydroxycyclobutyl)methyl-methylamino]-2-methylpropan-1-one
CID 115941085
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 107485291
1-(5-fluoro-2-pyridinyl)-2,4,4-trimethylpentane-1,3-dione
CID 112583432
1-(5-fluoro-2-pyridinyl)-3-[methyl(3-methylbutan-2-yl)amino]propan-1-one
CID 83126762
3,3-diethoxy-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one
CID 112583457
3-(dipropylamino)-1-(5-fluoro-2-pyridinyl)propan-1-one
CID 83126686

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one?
The IUPAC name of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one (CID 107486381) is 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one.
What is the SMILES notation for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one?
The canonical SMILES for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one is CC(CN(CCO)CC(F)F)C(=O)c1ccc(F)cn1.
What is the InChIKey of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one?
The InChIKey is SKNGTVQJKGPIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-9(7-18(4-5-19)8-12(15)16)13(20)11-3-2-10(14)6-17-11/h2-3,6,9,12,19H,4-5,7-8H2,1H3.
What are the key properties of 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one?
3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one has a molecular weight of 290.28 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-1-(5-fluoro-2-pyridinyl)-2-methylpropan-1-one is sourced from PubChem (CID 107486381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).