1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene

C31H48F4O — CID 18658955

IUPAC1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene
SMILESCCCCCCCCCCC1CCC(C2CCC(CCc3ccc(OC(F)F)c(F)c3F)CC2)CC1
InChIInChI=1S/C31H48F4O/c1-2-3-4-5-6-7-8-9-10-23-11-16-25(17-12-23)26-18-13-24(14-19-26)15-20-27-21-22-28(36-31(34)35)30(33)29(27)32/h21-26,31H,2-20H2,1H3
InChIKeyHKFBTRLNZIQYSH-UHFFFAOYSA-N
MW512.72 g/mol
LogP10.64
Rot. Bonds15

About 1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene

1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene (PubChem CID 18658955) has the molecular formula C31H48F4O and a molecular weight of 512.72 g/mol. Its IUPAC name is 1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene.

Molecular Properties

Compound Name1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene
PubChem CID18658955
Molecular FormulaC31H48F4O
Molecular Weight512.72 g/mol
Exact Mass512.36
IUPAC Name1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene
SMILESCCCCCCCCCCC1CCC(C2CCC(CCc3ccc(OC(F)F)c(F)c3F)CC2)CC1
InChIInChI=1S/C31H48F4O/c1-2-3-4-5-6-7-8-9-10-23-11-16-25(17-12-23)26-18-13-24(14-19-26)15-20-27-21-22-28(36-31(34)35)30(33)29(27)32/h21-26,31H,2-20H2,1H3
InChIKeyHKFBTRLNZIQYSH-UHFFFAOYSA-N
XLogP10.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 510.64
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-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene
CID 18658960
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-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene?
The IUPAC name of 1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene (CID 18658955) is 1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene.
What is the SMILES notation for 1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene?
The canonical SMILES for 1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene is CCCCCCCCCCC1CCC(C2CCC(CCc3ccc(OC(F)F)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene?
The InChIKey is HKFBTRLNZIQYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48F4O/c1-2-3-4-5-6-7-8-9-10-23-11-16-25(17-12-23)26-18-13-24(14-19-26)15-20-27-21-22-28(36-31(34)35)30(33)29(27)32/h21-26,31H,2-20H2,1H3.
What are the key properties of 1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene?
1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene has a molecular weight of 512.72 g/mol, XLogP of 10.64, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-4-(difluoromethoxy)-2,3-difluorobenzene is sourced from PubChem (CID 18658955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).