1-[5-(difluoromethyl)-2-methoxycyclohexyl]-2,2-dimethylpropan-1-one

C13H22F2O2 — CID 176833960

IUPAC1-[5-(difluoromethyl)-2-methoxycyclohexyl]-2,2-dimethylpropan-1-one
SMILESCOC1CCC(C(F)F)CC1C(=O)C(C)(C)C
InChIInChI=1S/C13H22F2O2/c1-13(2,3)11(16)9-7-8(12(14)15)5-6-10(9)17-4/h8-10,12H,5-7H2,1-4H3
InChIKeyPMDWXQIKUHQTSO-UHFFFAOYSA-N
MW248.31 g/mol
LogP3.30
Rot. Bonds3

About 1-[5-(difluoromethyl)-2-methoxycyclohexyl]-2,2-dimethylpropan-1-one

1-[5-(difluoromethyl)-2-methoxycyclohexyl]-2,2-dimethylpropan-1-one (PubChem CID 176833960) has the molecular formula C13H22F2O2 and a molecular weight of 248.31 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-2-methoxycyclohexyl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-2-methoxycyclohexyl]-2,2-dimethylpropan-1-one
PubChem CID176833960
Molecular FormulaC13H22F2O2
Molecular Weight248.31 g/mol
Exact Mass248.16
IUPAC Name1-[5-(difluoromethyl)-2-methoxycyclohexyl]-2,2-dimethylpropan-1-one
SMILESCOC1CCC(C(F)F)CC1C(=O)C(C)(C)C
InChIInChI=1S/C13H22F2O2/c1-13(2,3)11(16)9-7-8(12(14)15)5-6-10(9)17-4/h8-10,12H,5-7H2,1-4H3
InChIKeyPMDWXQIKUHQTSO-UHFFFAOYSA-N
XLogP3.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4,4-Difluoro-1-(methoxymethyl)cyclohexyl]-2-methylpropan-1-one
CID 89692026
2-(5,5-Difluorooxan-2-yl)-2,4-dimethylpentan-3-one
CID 89692476
1-[4,4-Difluoro-1-(methoxymethyl)cyclohexyl]ethanone
CID 89694458
3-(5,5-Difluorooxan-2-yl)-3-methylbutan-2-one
CID 89694475
1-(4,4-Difluorocyclohexyl)-1-hydroxy-2,2,4-trimethylpentan-3-one
CID 117815673
1-(5,5-Difluoro-2-hydroxy-1-methylcyclohexyl)-2,2-dimethylpropan-1-one
CID 117827894
1-[(1S,2R)-5,5-difluoro-2-hydroxy-1-methylcyclohexyl]-2,2-dimethylpropan-1-one
CID 117828001
4-(4,4-Difluorocyclohexyl)-4-hydroxy-3,3-dimethylbutan-2-one
CID 117828943
1-(4-Fluoro-2-isopropoxycyclohexyl)ethanone
CID 118646988
2-(1,1,1-Trifluoro-4-methylpentan-2-yl)oxan-4-one
CID 123421370
1-(4,4-Difluorocyclohexyl)-1-hydroxy-2,2-dimethylpentan-3-one
CID 124025887
1-(5,5-Difluoro-2-hydroxy-1-methylcyclohexyl)propan-1-one
CID 130457146

Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-2-methoxycyclohexyl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-(difluoromethyl)-2-methoxycyclohexyl]-2,2-dimethylpropan-1-one (CID 176833960) is 1-[5-(difluoromethyl)-2-methoxycyclohexyl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-(difluoromethyl)-2-methoxycyclohexyl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-(difluoromethyl)-2-methoxycyclohexyl]-2,2-dimethylpropan-1-one is COC1CCC(C(F)F)CC1C(=O)C(C)(C)C.
What is the InChIKey of 1-[5-(difluoromethyl)-2-methoxycyclohexyl]-2,2-dimethylpropan-1-one?
The InChIKey is PMDWXQIKUHQTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O2/c1-13(2,3)11(16)9-7-8(12(14)15)5-6-10(9)17-4/h8-10,12H,5-7H2,1-4H3.
What are the key properties of 1-[5-(difluoromethyl)-2-methoxycyclohexyl]-2,2-dimethylpropan-1-one?
1-[5-(difluoromethyl)-2-methoxycyclohexyl]-2,2-dimethylpropan-1-one has a molecular weight of 248.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-2-methoxycyclohexyl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 176833960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).