2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone

C17H22F2O2 — CID 116750334

IUPAC2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
SMILESCOC1(C(=O)Cc2ccc(F)cc2F)CCC(C)(C)CC1
InChIInChI=1S/C17H22F2O2/c1-16(2)6-8-17(21-3,9-7-16)15(20)10-12-4-5-13(18)11-14(12)19/h4-5,11H,6-10H2,1-3H3
InChIKeyJBTDHRXLXUYGGJ-UHFFFAOYSA-N
MW296.36 g/mol
LogP4.06
Rot. Bonds4

About 2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone

2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone (PubChem CID 116750334) has the molecular formula C17H22F2O2 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
PubChem CID116750334
Molecular FormulaC17H22F2O2
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
SMILESCOC1(C(=O)Cc2ccc(F)cc2F)CCC(C)(C)CC1
InChIInChI=1S/C17H22F2O2/c1-16(2)6-8-17(21-3,9-7-16)15(20)10-12-4-5-13(18)11-14(12)19/h4-5,11H,6-10H2,1-3H3
InChIKeyJBTDHRXLXUYGGJ-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2,4-difluorophenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
CID 116749232
2-(2-chloro-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 116750372
2-(5-fluoro-2-methylphenyl)-1-(1-methoxy-4-methylcyclohexyl)ethanone
CID 105373389
2-(4-bromo-2-fluorophenyl)-1-(1-methoxycyclobutyl)ethanone
CID 116707049
2-(3-chloro-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 103039525
2-(3-bromo-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 116750208
2-(3-bromo-5-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 116750349
2-(2,4-difluorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
CID 116749944
2-(2,4-difluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanone
CID 79062774
2-(4-fluorophenyl)-1-(1-methoxycyclobutyl)ethanone
CID 116706780
1-(1-aminocyclobutyl)-2-(2,4-difluorophenyl)ethanone
CID 116598534
1-(1-methoxy-4,4-dimethylcyclohexyl)-2-(3-methoxyphenyl)ethanone
CID 116750169

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone (CID 116750334) is 2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone is COC1(C(=O)Cc2ccc(F)cc2F)CCC(C)(C)CC1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone?
The InChIKey is JBTDHRXLXUYGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O2/c1-16(2)6-8-17(21-3,9-7-16)15(20)10-12-4-5-13(18)11-14(12)19/h4-5,11H,6-10H2,1-3H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone?
2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone has a molecular weight of 296.36 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone is sourced from PubChem (CID 116750334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).