1,2,3-trifluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]oxymethyl]benzene

C25H37F3O — CID 19030194

IUPAC1,2,3-trifluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]oxymethyl]benzene
SMILESCCCCCCC1CCC(C2CCC(OCc3ccc(F)c(F)c3F)CC2)CC1
InChIInChI=1S/C25H37F3O/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-14-22(15-12-20)29-17-21-13-16-23(26)25(28)24(21)27/h13,16,18-20,22H,2-12,14-15,17H2,1H3
InChIKeyZDRGEBFYIMROJH-UHFFFAOYSA-N
MW410.56 g/mol
LogP7.96
Rot. Bonds9

About 1,2,3-trifluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]oxymethyl]benzene

1,2,3-trifluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]oxymethyl]benzene (PubChem CID 19030194) has the molecular formula C25H37F3O and a molecular weight of 410.56 g/mol. Its IUPAC name is 1,2,3-trifluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]oxymethyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]oxymethyl]benzene
PubChem CID19030194
Molecular FormulaC25H37F3O
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Name1,2,3-trifluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]oxymethyl]benzene
SMILESCCCCCCC1CCC(C2CCC(OCc3ccc(F)c(F)c3F)CC2)CC1
InChIInChI=1S/C25H37F3O/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-14-22(15-12-20)29-17-21-13-16-23(26)25(28)24(21)27/h13,16,18-20,22H,2-12,14-15,17H2,1H3
InChIKeyZDRGEBFYIMROJH-UHFFFAOYSA-N
XLogP7.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 57.96
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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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]oxymethyl]benzene?
The IUPAC name of 1,2,3-trifluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]oxymethyl]benzene (CID 19030194) is 1,2,3-trifluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]oxymethyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]oxymethyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]oxymethyl]benzene is CCCCCCC1CCC(C2CCC(OCc3ccc(F)c(F)c3F)CC2)CC1.
What is the InChIKey of 1,2,3-trifluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]oxymethyl]benzene?
The InChIKey is ZDRGEBFYIMROJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F3O/c1-2-3-4-5-6-18-7-9-19(10-8-18)20-11-14-22(15-12-20)29-17-21-13-16-23(26)25(28)24(21)27/h13,16,18-20,22H,2-12,14-15,17H2,1H3.
What are the key properties of 1,2,3-trifluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]oxymethyl]benzene?
1,2,3-trifluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]oxymethyl]benzene has a molecular weight of 410.56 g/mol, XLogP of 7.96, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]oxymethyl]benzene is sourced from PubChem (CID 19030194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).