1,2-difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene

C22H32F2O — CID 15034865

IUPAC1,2-difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene
SMILESCOCCCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H32F2O/c1-25-14-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-13-21(23)22(24)15-20/h12-13,15-19H,2-11,14H2,1H3
InChIKeyJSTQZSXSRPMNME-UHFFFAOYSA-N
MW350.49 g/mol
LogP6.47
Rot. Bonds6

About 1,2-difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene

1,2-difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene (PubChem CID 15034865) has the molecular formula C22H32F2O and a molecular weight of 350.49 g/mol. Its IUPAC name is 1,2-difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene
PubChem CID15034865
Molecular FormulaC22H32F2O
Molecular Weight350.49 g/mol
Exact Mass350.24
IUPAC Name1,2-difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene
SMILESCOCCCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H32F2O/c1-25-14-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-13-21(23)22(24)15-20/h12-13,15-19H,2-11,14H2,1H3
InChIKeyJSTQZSXSRPMNME-UHFFFAOYSA-N
XLogP6.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.49
LogP ≤ 56.47
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

Benzene, 2,3-difluoro-1-methyl-4-((trans,trans)-4'-propyl(1,1'-bicyclohexyl)-4-yl)-
CID 22184032
Benzene, 1-[(trans,trans)-4'-ethyl[1,1'-bicyclohexyl]-4-yl]-2,3-difluoro-4-methyl-
CID 22184030
1~4~-Ethyl-3~3~,3~4~-difluoro-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~,2~1~,2~2~,2~3~,2~4~,2~5~,2~6~-dodecahydro-1~1~,2~1~:2~4~,3~1~-terphenyl
CID 550421
3~3~,3~4~-Difluoro-1~4~-propyl-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~,2~1~,2~2~,2~3~,2~4~,2~5~,2~6~-dodecahydro-1~1~,2~1~:2~4~,3~1~-terphenyl
CID 581325
3~3~,3~4~-Difluoro-1~4~-pentyl-1~1~,1~2~,1~3~,1~4~,1~5~,1~6~,2~1~,2~2~,2~3~,2~4~,2~5~,2~6~-dodecahydro-1~1~,2~1~:2~4~,3~1~-terphenyl
CID 581521
1,2-Difluoro-4-(trans-4-(2-(trans-4-pentylcyclohexyl)ethyl)cyclohexyl)benzene
CID 587774
2bcH3dFP
CID 59257451
tFPEt5bcH
CID 10960224
1-Fluoro-4-(trans-4-(2-(trans-4-propylcyclohexyl)ethyl)cyclohexyl)benzene
CID 12064703
4-(4-Fluorophenyl)-4'-pentyl-1,1'-bi(cyclohexane)
CID 12064707
1,2-Difluoro-4-(2-((trans,trans)-4'-propyl(1,1'-bicyclohexyl)-4-yl)ethyl)benzene
CID 13906742
(trans,trans)-4-Butyl-4'-(4-fluorophenyl)-1,1'-bi(cyclohexane)
CID 14178053

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 1,2-difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene (CID 15034865) is 1,2-difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene is COCCCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,2-difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene?
The InChIKey is JSTQZSXSRPMNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2O/c1-25-14-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-13-21(23)22(24)15-20/h12-13,15-19H,2-11,14H2,1H3.
What are the key properties of 1,2-difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene?
1,2-difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene has a molecular weight of 350.49 g/mol, XLogP of 6.47, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 15034865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).