1-[4-[2-(1,1-dimethoxydecoxy)ethyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene

C26H39F5O3 — CID 150232796

IUPAC1-[4-[2-(1,1-dimethoxydecoxy)ethyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene
SMILESCCCCCCCCCC(OC)(OC)OCCC1CCC(c2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C26H39F5O3/c1-4-5-6-7-8-9-10-16-26(32-2,33-3)34-17-15-18-11-13-19(14-12-18)20-21(27)23(29)25(31)24(30)22(20)28/h18-19H,4-17H2,1-3H3
InChIKeyFVVORZBSHDUBIG-UHFFFAOYSA-N
MW494.59 g/mol
LogP8.15
Rot. Bonds15

About 1-[4-[2-(1,1-dimethoxydecoxy)ethyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene

1-[4-[2-(1,1-dimethoxydecoxy)ethyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene (PubChem CID 150232796) has the molecular formula C26H39F5O3 and a molecular weight of 494.59 g/mol. Its IUPAC name is 1-[4-[2-(1,1-dimethoxydecoxy)ethyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene.

Molecular Properties

Compound Name1-[4-[2-(1,1-dimethoxydecoxy)ethyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene
PubChem CID150232796
Molecular FormulaC26H39F5O3
Molecular Weight494.59 g/mol
Exact Mass494.28
IUPAC Name1-[4-[2-(1,1-dimethoxydecoxy)ethyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene
SMILESCCCCCCCCCC(OC)(OC)OCCC1CCC(c2c(F)c(F)c(F)c(F)c2F)CC1
InChIInChI=1S/C26H39F5O3/c1-4-5-6-7-8-9-10-16-26(32-2,33-3)34-17-15-18-11-13-19(14-12-18)20-21(27)23(29)25(31)24(30)22(20)28/h18-19H,4-17H2,1-3H3
InChIKeyFVVORZBSHDUBIG-UHFFFAOYSA-N
XLogP8.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,2,3,4,5-pentafluoro-6-[4-(1,1,1-tripropoxydecan-2-yl)cyclohexyl]benzene
CID 151748375
1,1,1-trimethoxytridecane
CID 102481821
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
2,3-difluoro-1-[4-[2-(4-heptylcyclohexyl)ethyl]cyclohexyl]-4-pentoxybenzene
CID 67896005
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
2-[4-(2,3,4,5,6-pentafluorophenyl)cyclohexyl]decane-1,1,1-triol
CID 151839330
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
1-(4-butylcyclohexyl)-4-(2,3-difluoro-4-nonoxyphenyl)-2,3-difluorobenzene
CID 134358667
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1,1-dimethoxydecoxy)ethyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene?
The IUPAC name of 1-[4-[2-(1,1-dimethoxydecoxy)ethyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene (CID 150232796) is 1-[4-[2-(1,1-dimethoxydecoxy)ethyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene.
What is the SMILES notation for 1-[4-[2-(1,1-dimethoxydecoxy)ethyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene?
The canonical SMILES for 1-[4-[2-(1,1-dimethoxydecoxy)ethyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene is CCCCCCCCCC(OC)(OC)OCCC1CCC(c2c(F)c(F)c(F)c(F)c2F)CC1.
What is the InChIKey of 1-[4-[2-(1,1-dimethoxydecoxy)ethyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene?
The InChIKey is FVVORZBSHDUBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39F5O3/c1-4-5-6-7-8-9-10-16-26(32-2,33-3)34-17-15-18-11-13-19(14-12-18)20-21(27)23(29)25(31)24(30)22(20)28/h18-19H,4-17H2,1-3H3.
What are the key properties of 1-[4-[2-(1,1-dimethoxydecoxy)ethyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene?
1-[4-[2-(1,1-dimethoxydecoxy)ethyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene has a molecular weight of 494.59 g/mol, XLogP of 8.15, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1,1-dimethoxydecoxy)ethyl]cyclohexyl]-2,3,4,5,6-pentafluorobenzene is sourced from PubChem (CID 150232796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).