(6S)-4-ethyl-1,1-difluoro-8-hydroxy-2,2-dimethyl-6-(1-methylpyrazol-4-yl)octan-3-one

C16H26F2N2O2 — CID 145323842

IUPAC(6S)-4-ethyl-1,1-difluoro-8-hydroxy-2,2-dimethyl-6-(1-methylpyrazol-4-yl)octan-3-one
SMILESCCC(C[C@@H](CCO)c1cnn(C)c1)C(=O)C(C)(C)C(F)F
InChIInChI=1S/C16H26F2N2O2/c1-5-11(14(22)16(2,3)15(17)18)8-12(6-7-21)13-9-19-20(4)10-13/h9-12,15,21H,5-8H2,1-4H3/t11?,12-/m1/s1
InChIKeyRNJYGEHQNVRWEY-PIJUOVFKSA-N
MW316.39 g/mol
LogP3.16
Rot. Bonds9

About (6S)-4-ethyl-1,1-difluoro-8-hydroxy-2,2-dimethyl-6-(1-methylpyrazol-4-yl)octan-3-one

(6S)-4-ethyl-1,1-difluoro-8-hydroxy-2,2-dimethyl-6-(1-methylpyrazol-4-yl)octan-3-one (PubChem CID 145323842) has the molecular formula C16H26F2N2O2 and a molecular weight of 316.39 g/mol. Its IUPAC name is (6S)-4-ethyl-1,1-difluoro-8-hydroxy-2,2-dimethyl-6-(1-methylpyrazol-4-yl)octan-3-one.

Molecular Properties

Compound Name(6S)-4-ethyl-1,1-difluoro-8-hydroxy-2,2-dimethyl-6-(1-methylpyrazol-4-yl)octan-3-one
PubChem CID145323842
Molecular FormulaC16H26F2N2O2
Molecular Weight316.39 g/mol
Exact Mass316.20
IUPAC Name(6S)-4-ethyl-1,1-difluoro-8-hydroxy-2,2-dimethyl-6-(1-methylpyrazol-4-yl)octan-3-one
SMILESCCC(C[C@@H](CCO)c1cnn(C)c1)C(=O)C(C)(C)C(F)F
InChIInChI=1S/C16H26F2N2O2/c1-5-11(14(22)16(2,3)15(17)18)8-12(6-7-21)13-9-19-20(4)10-13/h9-12,15,21H,5-8H2,1-4H3/t11?,12-/m1/s1
InChIKeyRNJYGEHQNVRWEY-PIJUOVFKSA-N
XLogP3.16
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-4-ethyl-1,1-difluoro-8-hydroxy-2,2-dimethyl-6-(1-methylpyrazol-4-yl)octan-3-one with MolForge

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Related Compounds

(3R)-5-hydroxy-1-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)pentan-1-one
CID 140925029
trans-(1R,2R)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 150089429
trans-(1S,2S)-2-(1-ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 155163168
2-(1-Ethylpyrazol-4-yl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 155434033
4-hydroxy-2-((N-methylpyrazol-4-yl)methyl)pentanoic acid
CID 137554758
6,6-Difluoro-6-(1-methylpyrazol-4-yl)hexanoic acid
CID 43447060
2-[1-[2,2-Difluoro-2-(1-methylpyrazol-4-yl)ethyl]cyclohexyl]acetic acid
CID 43804883
3-(1-Methylpyrazol-4-yl)-1-[3-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 103027882
3-(1-Methylpyrazol-4-yl)-1-[4-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 103027884
1-(4,4-Difluorocyclohexyl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103027886
3-(1-Methylpyrazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]propan-1-ol
CID 103027894
1-(2,2-Difluoroethoxy)-5-(1-methylpyrazol-4-yl)pentan-3-ol
CID 103147843

Frequently Asked Questions

What is the IUPAC name of (6S)-4-ethyl-1,1-difluoro-8-hydroxy-2,2-dimethyl-6-(1-methylpyrazol-4-yl)octan-3-one?
The IUPAC name of (6S)-4-ethyl-1,1-difluoro-8-hydroxy-2,2-dimethyl-6-(1-methylpyrazol-4-yl)octan-3-one (CID 145323842) is (6S)-4-ethyl-1,1-difluoro-8-hydroxy-2,2-dimethyl-6-(1-methylpyrazol-4-yl)octan-3-one.
What is the SMILES notation for (6S)-4-ethyl-1,1-difluoro-8-hydroxy-2,2-dimethyl-6-(1-methylpyrazol-4-yl)octan-3-one?
The canonical SMILES for (6S)-4-ethyl-1,1-difluoro-8-hydroxy-2,2-dimethyl-6-(1-methylpyrazol-4-yl)octan-3-one is CCC(C[C@@H](CCO)c1cnn(C)c1)C(=O)C(C)(C)C(F)F.
What is the InChIKey of (6S)-4-ethyl-1,1-difluoro-8-hydroxy-2,2-dimethyl-6-(1-methylpyrazol-4-yl)octan-3-one?
The InChIKey is RNJYGEHQNVRWEY-PIJUOVFKSA-N. The full InChI is InChI=1S/C16H26F2N2O2/c1-5-11(14(22)16(2,3)15(17)18)8-12(6-7-21)13-9-19-20(4)10-13/h9-12,15,21H,5-8H2,1-4H3/t11?,12-/m1/s1.
What are the key properties of (6S)-4-ethyl-1,1-difluoro-8-hydroxy-2,2-dimethyl-6-(1-methylpyrazol-4-yl)octan-3-one?
(6S)-4-ethyl-1,1-difluoro-8-hydroxy-2,2-dimethyl-6-(1-methylpyrazol-4-yl)octan-3-one has a molecular weight of 316.39 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-ethyl-1,1-difluoro-8-hydroxy-2,2-dimethyl-6-(1-methylpyrazol-4-yl)octan-3-one is sourced from PubChem (CID 145323842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).