1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene

C29H44F4O — CID 59592268

IUPAC1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene
SMILESCCCCCC1CCC(C2CCC(CCc3c(C)cc(OCC)c(F)c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C29H44F4O/c1-4-6-7-8-21-9-14-23(15-10-21)24-16-11-22(12-17-24)13-18-25-20(3)19-26(34-5-2)28(30)27(25)29(31,32)33/h19,21-24H,4-18H2,1-3H3
InChIKeyYSZRTZBQAHXOQI-UHFFFAOYSA-N
MW484.66 g/mol
LogP9.68
Rot. Bonds10

About 1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene

1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene (PubChem CID 59592268) has the molecular formula C29H44F4O and a molecular weight of 484.66 g/mol. Its IUPAC name is 1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene
PubChem CID59592268
Molecular FormulaC29H44F4O
Molecular Weight484.66 g/mol
Exact Mass484.33
IUPAC Name1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene
SMILESCCCCCC1CCC(C2CCC(CCc3c(C)cc(OCC)c(F)c3C(F)(F)F)CC2)CC1
InChIInChI=1S/C29H44F4O/c1-4-6-7-8-21-9-14-23(15-10-21)24-16-11-22(12-17-24)13-18-25-20(3)19-26(34-5-2)28(30)27(25)29(31,32)33/h19,21-24H,4-18H2,1-3H3
InChIKeyYSZRTZBQAHXOQI-UHFFFAOYSA-N
XLogP9.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.66
LogP ≤ 59.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethoxy-5-methyl-4-[2-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene
CID 59592309
1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene
CID 20750903
1-[2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]-5-[(4-hexylcyclohexyl)methyl]phenoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]-5-[(4-hexylcyclohexyl)methyl]benzene
CID 154489058
1-ethoxy-2-fluoro-4-[2-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]ethyl]-3-(trifluoromethyl)benzene
CID 58953457
1-[(4-ethylcyclohexyl)methyl]-5-[5-[(4-ethylcyclohexyl)methyl]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]phenoxy]-3,4-difluoro-2-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 154489055
1-butoxy-4-[2-(4-ethenylcyclohexyl)ethyl]-2,3-difluoro-5-methylbenzene
CID 59592372
2,3-difluoro-1,5-dimethyl-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 170215398
1-(4-ethoxy-2,3-difluoro-6-methylphenyl)-2-[4-(4-propylcyclohexyl)cyclohexyl]ethanol
CID 23118816
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983
1-ethoxy-2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)benzene
CID 58953172
1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 67895712
2,3-difluoro-4-heptyl-1-methoxy-5-(4-pentylcyclohexyl)benzene;2,3-difluoro-1-methoxy-4-pentyl-5-(4-pentylcyclohexyl)benzene
CID 88609734

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene?
The IUPAC name of 1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene (CID 59592268) is 1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene is CCCCCC1CCC(C2CCC(CCc3c(C)cc(OCC)c(F)c3C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene?
The InChIKey is YSZRTZBQAHXOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44F4O/c1-4-6-7-8-21-9-14-23(15-10-21)24-16-11-22(12-17-24)13-18-25-20(3)19-26(34-5-2)28(30)27(25)29(31,32)33/h19,21-24H,4-18H2,1-3H3.
What are the key properties of 1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene?
1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene has a molecular weight of 484.66 g/mol, XLogP of 9.68, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-2-fluoro-5-methyl-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-3-(trifluoromethyl)benzene is sourced from PubChem (CID 59592268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).