1-[4-[[4-(4-chlorobutyl)cyclohexyl]oxymethyl]cyclohexyl]-4-fluorobenzene

C23H34ClFO — CID 18611460

IUPAC1-[4-[[4-(4-chlorobutyl)cyclohexyl]oxymethyl]cyclohexyl]-4-fluorobenzene
SMILESFc1ccc(C2CCC(COC3CCC(CCCCCl)CC3)CC2)cc1
InChIInChI=1S/C23H34ClFO/c24-16-2-1-3-18-6-14-23(15-7-18)26-17-19-4-8-20(9-5-19)21-10-12-22(25)13-11-21/h10-13,18-20,23H,1-9,14-17H2
InChIKeyFUKIIBQJPWDMOB-UHFFFAOYSA-N
MW380.98 g/mol
LogP7.08
Rot. Bonds8

About 1-[4-[[4-(4-chlorobutyl)cyclohexyl]oxymethyl]cyclohexyl]-4-fluorobenzene

1-[4-[[4-(4-chlorobutyl)cyclohexyl]oxymethyl]cyclohexyl]-4-fluorobenzene (PubChem CID 18611460) has the molecular formula C23H34ClFO and a molecular weight of 380.98 g/mol. Its IUPAC name is 1-[4-[[4-(4-chlorobutyl)cyclohexyl]oxymethyl]cyclohexyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[4-[[4-(4-chlorobutyl)cyclohexyl]oxymethyl]cyclohexyl]-4-fluorobenzene
PubChem CID18611460
Molecular FormulaC23H34ClFO
Molecular Weight380.98 g/mol
Exact Mass380.23
IUPAC Name1-[4-[[4-(4-chlorobutyl)cyclohexyl]oxymethyl]cyclohexyl]-4-fluorobenzene
SMILESFc1ccc(C2CCC(COC3CCC(CCCCCl)CC3)CC2)cc1
InChIInChI=1S/C23H34ClFO/c24-16-2-1-3-18-6-14-23(15-7-18)26-17-19-4-8-20(9-5-19)21-10-12-22(25)13-11-21/h10-13,18-20,23H,1-9,14-17H2
InChIKeyFUKIIBQJPWDMOB-UHFFFAOYSA-N
XLogP7.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.98
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-chlorobutyl)cyclohexyl]oxymethyl]cyclohexyl]-4-fluorobenzene?
The IUPAC name of 1-[4-[[4-(4-chlorobutyl)cyclohexyl]oxymethyl]cyclohexyl]-4-fluorobenzene (CID 18611460) is 1-[4-[[4-(4-chlorobutyl)cyclohexyl]oxymethyl]cyclohexyl]-4-fluorobenzene.
What is the SMILES notation for 1-[4-[[4-(4-chlorobutyl)cyclohexyl]oxymethyl]cyclohexyl]-4-fluorobenzene?
The canonical SMILES for 1-[4-[[4-(4-chlorobutyl)cyclohexyl]oxymethyl]cyclohexyl]-4-fluorobenzene is Fc1ccc(C2CCC(COC3CCC(CCCCCl)CC3)CC2)cc1.
What is the InChIKey of 1-[4-[[4-(4-chlorobutyl)cyclohexyl]oxymethyl]cyclohexyl]-4-fluorobenzene?
The InChIKey is FUKIIBQJPWDMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34ClFO/c24-16-2-1-3-18-6-14-23(15-7-18)26-17-19-4-8-20(9-5-19)21-10-12-22(25)13-11-21/h10-13,18-20,23H,1-9,14-17H2.
What are the key properties of 1-[4-[[4-(4-chlorobutyl)cyclohexyl]oxymethyl]cyclohexyl]-4-fluorobenzene?
1-[4-[[4-(4-chlorobutyl)cyclohexyl]oxymethyl]cyclohexyl]-4-fluorobenzene has a molecular weight of 380.98 g/mol, XLogP of 7.08, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-chlorobutyl)cyclohexyl]oxymethyl]cyclohexyl]-4-fluorobenzene is sourced from PubChem (CID 18611460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).