1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene

C30H46F4O — CID 18658960

IUPAC1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene
SMILESCCCCCCCCCC1CCC(C2CCC(CCc3ccc(OC(F)F)c(F)c3F)CC2)CC1
InChIInChI=1S/C30H46F4O/c1-2-3-4-5-6-7-8-9-22-10-15-24(16-11-22)25-17-12-23(13-18-25)14-19-26-20-21-27(35-30(33)34)29(32)28(26)31/h20-25,30H,2-19H2,1H3
InChIKeyAJTRZIAJCWKCKG-UHFFFAOYSA-N
MW498.69 g/mol
LogP10.25
Rot. Bonds14

About 1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene

1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene (PubChem CID 18658960) has the molecular formula C30H46F4O and a molecular weight of 498.69 g/mol. Its IUPAC name is 1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene.

Molecular Properties

Compound Name1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene
PubChem CID18658960
Molecular FormulaC30H46F4O
Molecular Weight498.69 g/mol
Exact Mass498.35
IUPAC Name1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene
SMILESCCCCCCCCCC1CCC(C2CCC(CCc3ccc(OC(F)F)c(F)c3F)CC2)CC1
InChIInChI=1S/C30H46F4O/c1-2-3-4-5-6-7-8-9-22-10-15-24(16-11-22)25-17-12-23(13-18-25)14-19-26-20-21-27(35-30(33)34)29(32)28(26)31/h20-25,30H,2-19H2,1H3
InChIKeyAJTRZIAJCWKCKG-UHFFFAOYSA-N
XLogP10.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.69
LogP ≤ 510.25
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-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene
CID 18658955
1-[(4-ethylcyclohexyl)methoxy]-2,3-difluoro-4-[2-[4-(4-heptylcyclohexyl)cyclohexyl]ethyl]benzene
CID 67895712
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 59874056
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-[(4-propylcyclohexyl)methoxy]benzene
CID 67896108
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-[(4-ethylcyclohexyl)methoxy]-2,3-difluorobenzene
CID 67896160
1-[2-[4-(4-butylcyclohexyl)cyclohexyl]ethyl]-4-chloro-2-(difluoromethoxy)-3-fluorobenzene
CID 139947280
1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 18659075
2,3-difluoro-1-pentyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene;2,3-difluoro-1-propyl-4-[2-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 158295310
1-[2-(4-cyclobutylcyclohexyl)ethyl]-4-ethoxy-2,3-difluorobenzene
CID 118119075
[4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 19776135
1-ethoxy-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-2,3-bis(trifluoromethyl)benzene
CID 20750903

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene?
The IUPAC name of 1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene (CID 18658960) is 1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene.
What is the SMILES notation for 1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene?
The canonical SMILES for 1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene is CCCCCCCCCC1CCC(C2CCC(CCc3ccc(OC(F)F)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene?
The InChIKey is AJTRZIAJCWKCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F4O/c1-2-3-4-5-6-7-8-9-22-10-15-24(16-11-22)25-17-12-23(13-18-25)14-19-26-20-21-27(35-30(33)34)29(32)28(26)31/h20-25,30H,2-19H2,1H3.
What are the key properties of 1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene?
1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene has a molecular weight of 498.69 g/mol, XLogP of 10.25, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene is sourced from PubChem (CID 18658960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).