1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene

C29H45F3O — CID 19030255

IUPAC1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene
SMILESCCCCCCCCCCC1CCC(C2CCC(OCc3ccc(F)c(F)c3F)CC2)CC1
InChIInChI=1S/C29H45F3O/c1-2-3-4-5-6-7-8-9-10-22-11-13-23(14-12-22)24-15-18-26(19-16-24)33-21-25-17-20-27(30)29(32)28(25)31/h17,20,22-24,26H,2-16,18-19,21H2,1H3
InChIKeyPWDJQXDOFRNJAL-UHFFFAOYSA-N
MW466.67 g/mol
LogP9.52
Rot. Bonds13

About 1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene

1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene (PubChem CID 19030255) has the molecular formula C29H45F3O and a molecular weight of 466.67 g/mol. Its IUPAC name is 1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene.

Molecular Properties

Compound Name1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene
PubChem CID19030255
Molecular FormulaC29H45F3O
Molecular Weight466.67 g/mol
Exact Mass466.34
IUPAC Name1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene
SMILESCCCCCCCCCCC1CCC(C2CCC(OCc3ccc(F)c(F)c3F)CC2)CC1
InChIInChI=1S/C29H45F3O/c1-2-3-4-5-6-7-8-9-10-22-11-13-23(14-12-22)24-15-18-26(19-16-24)33-21-25-17-20-27(30)29(32)28(25)31/h17,20,22-24,26H,2-16,18-19,21H2,1H3
InChIKeyPWDJQXDOFRNJAL-UHFFFAOYSA-N
XLogP9.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-ethoxy-2,3-difluoro-4-[[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]benzene
CID 154607415
1-[[4-[4-(4-ethenylcyclohexyl)cyclohexyl]cyclohexyl]oxymethyl]-2,3-difluoro-4-pentylbenzene
CID 154607202
1-(difluoromethoxy)-2,3-difluoro-4-[2-[4-(4-nonylcyclohexyl)cyclohexyl]ethyl]benzene
CID 18658960
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-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane
CID 19739113
1-[2-(4-decylcyclohexyl)ethyl]-4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorobenzene
CID 59874056
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369
1-pentyl-4-[3-(4-pentylcyclohexyl)oxypropyl]cyclohexane
CID 19738835

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene?
The IUPAC name of 1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene (CID 19030255) is 1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene.
What is the SMILES notation for 1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene?
The canonical SMILES for 1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene is CCCCCCCCCCC1CCC(C2CCC(OCc3ccc(F)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene?
The InChIKey is PWDJQXDOFRNJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45F3O/c1-2-3-4-5-6-7-8-9-10-22-11-13-23(14-12-22)24-15-18-26(19-16-24)33-21-25-17-20-27(30)29(32)28(25)31/h17,20,22-24,26H,2-16,18-19,21H2,1H3.
What are the key properties of 1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene?
1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene has a molecular weight of 466.67 g/mol, XLogP of 9.52, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-decylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene is sourced from PubChem (CID 19030255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).