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

C23H33F3O — CID 19030190

IUPAC1-[[4-(4-butylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene
SMILESCCCCC1CCC(C2CCC(OCc3ccc(F)c(F)c3F)CC2)CC1
InChIInChI=1S/C23H33F3O/c1-2-3-4-16-5-7-17(8-6-16)18-9-12-20(13-10-18)27-15-19-11-14-21(24)23(26)22(19)25/h11,14,16-18,20H,2-10,12-13,15H2,1H3
InChIKeyUMMWWKZOXXZVIP-UHFFFAOYSA-N
MW382.51 g/mol
LogP7.18
Rot. Bonds7

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

1-[[4-(4-butylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene (PubChem CID 19030190) has the molecular formula C23H33F3O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-[[4-(4-butylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene.

Molecular Properties

Compound Name1-[[4-(4-butylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene
PubChem CID19030190
Molecular FormulaC23H33F3O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name1-[[4-(4-butylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene
SMILESCCCCC1CCC(C2CCC(OCc3ccc(F)c(F)c3F)CC2)CC1
InChIInChI=1S/C23H33F3O/c1-2-3-4-16-5-7-17(8-6-16)18-9-12-20(13-10-18)27-15-19-11-14-21(24)23(26)22(19)25/h11,14,16-18,20H,2-10,12-13,15H2,1H3
InChIKeyUMMWWKZOXXZVIP-UHFFFAOYSA-N
XLogP7.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-butylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene?
The IUPAC name of 1-[[4-(4-butylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene (CID 19030190) is 1-[[4-(4-butylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene.
What is the SMILES notation for 1-[[4-(4-butylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene?
The canonical SMILES for 1-[[4-(4-butylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene is CCCCC1CCC(C2CCC(OCc3ccc(F)c(F)c3F)CC2)CC1.
What is the InChIKey of 1-[[4-(4-butylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene?
The InChIKey is UMMWWKZOXXZVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3O/c1-2-3-4-16-5-7-17(8-6-16)18-9-12-20(13-10-18)27-15-19-11-14-21(24)23(26)22(19)25/h11,14,16-18,20H,2-10,12-13,15H2,1H3.
What are the key properties of 1-[[4-(4-butylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene?
1-[[4-(4-butylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene has a molecular weight of 382.51 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-butylcyclohexyl)cyclohexyl]oxymethyl]-2,3,4-trifluorobenzene is sourced from PubChem (CID 19030190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).