3-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one

C13H11F5N2O2 — CID 134237747

IUPAC3-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one
SMILESO=C1C=C(N(Cc2ccc(C(F)(F)F)nc2)CC(F)F)CO1
InChIInChI=1S/C13H11F5N2O2/c14-11(15)6-20(9-3-12(21)22-7-9)5-8-1-2-10(19-4-8)13(16,17)18/h1-4,11H,5-7H2
InChIKeyYJSMTDIKTNABCL-UHFFFAOYSA-N
MW322.23 g/mol
LogP2.61
Rot. Bonds5

About 3-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one

3-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one (PubChem CID 134237747) has the molecular formula C13H11F5N2O2 and a molecular weight of 322.23 g/mol. Its IUPAC name is 3-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one.

Molecular Properties

Compound Name3-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one
PubChem CID134237747
Molecular FormulaC13H11F5N2O2
Molecular Weight322.23 g/mol
Exact Mass322.07
IUPAC Name3-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one
SMILESO=C1C=C(N(Cc2ccc(C(F)(F)F)nc2)CC(F)F)CO1
InChIInChI=1S/C13H11F5N2O2/c14-11(15)6-20(9-3-12(21)22-7-9)5-8-1-2-10(19-4-8)13(16,17)18/h1-4,11H,5-7H2
InChIKeyYJSMTDIKTNABCL-UHFFFAOYSA-N
XLogP2.61
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(6-chloro-3-pyridinyl)methyl-[(2-chloro-1,3-thiazol-5-yl)methyl]amino]-2H-furan-5-one
CID 155301324
3-[(6-chloro-3-pyridinyl)methyl-(1,3-thiazol-4-ylmethyl)amino]-2H-furan-5-one
CID 155301332
5-(fluoromethyl)-2-(trifluoromethyl)pyridine
CID 177038549
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 43044788
5-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)pyridine
CID 154715537
1,1-dideuterio-2,2-difluoro-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
CID 175089211
2-[6-(trifluoromethyl)-3-pyridinyl]acetic acid
CID 51695709
3-[(6-bromo-5-fluoro-3-pyridinyl)methyl-methylamino]-2H-furan-5-one
CID 59403122
5-propyl-2-(trifluoromethyl)pyridine
CID 23544356
5-(2-bromopropyl)-2-(trifluoromethyl)pyridine
CID 68969258
(2R)-2-hydroxy-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid
CID 122703513
[6-(trifluoromethyl)-3-pyridinyl]methylsulfanylmethanediamine
CID 162587407

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one?
The IUPAC name of 3-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one (CID 134237747) is 3-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one.
What is the SMILES notation for 3-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one?
The canonical SMILES for 3-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one is O=C1C=C(N(Cc2ccc(C(F)(F)F)nc2)CC(F)F)CO1.
What is the InChIKey of 3-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one?
The InChIKey is YJSMTDIKTNABCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F5N2O2/c14-11(15)6-20(9-3-12(21)22-7-9)5-8-1-2-10(19-4-8)13(16,17)18/h1-4,11H,5-7H2.
What are the key properties of 3-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one?
3-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one has a molecular weight of 322.23 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-difluoroethyl-[[6-(trifluoromethyl)-3-pyridinyl]methyl]amino]-2H-furan-5-one is sourced from PubChem (CID 134237747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).