1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene

C23H33ClF2O — CID 66682966

IUPAC1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(C2CCC(C3CCC(CCl)CC3)CC2)c(F)c1F
InChIInChI=1S/C23H33ClF2O/c1-2-3-14-27-21-13-12-20(22(25)23(21)26)19-10-8-18(9-11-19)17-6-4-16(15-24)5-7-17/h12-13,16-19H,2-11,14-15H2,1H3
InChIKeyYNWLNTFAKBWVQM-UHFFFAOYSA-N
MW398.97 g/mol
LogP7.46
Rot. Bonds7

About 1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene

1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene (PubChem CID 66682966) has the molecular formula C23H33ClF2O and a molecular weight of 398.97 g/mol. Its IUPAC name is 1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

Compound Name1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene
PubChem CID66682966
Molecular FormulaC23H33ClF2O
Molecular Weight398.97 g/mol
Exact Mass398.22
IUPAC Name1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene
SMILESCCCCOc1ccc(C2CCC(C3CCC(CCl)CC3)CC2)c(F)c1F
InChIInChI=1S/C23H33ClF2O/c1-2-3-14-27-21-13-12-20(22(25)23(21)26)19-10-8-18(9-11-19)17-6-4-16(15-24)5-7-17/h12-13,16-19H,2-11,14-15H2,1H3
InChIKeyYNWLNTFAKBWVQM-UHFFFAOYSA-N
XLogP7.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.97
LogP ≤ 57.46
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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Related Compounds

1-butoxy-4-(4-cyclopentylcyclohexyl)-2,3-difluorobenzene
CID 118119063
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390
2,3-difluoro-1-[4-(4-hexylcyclohexyl)cyclohexyl]-4-pentoxybenzene
CID 134358391
1-butoxy-2,3-difluoro-4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]benzene
CID 67895926
2,3-difluoro-1-[4-(4-heptylcyclohexyl)cyclohexyl]-4-propoxybenzene
CID 134358385
1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 58453594
2,3-difluoro-1-octoxy-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene
CID 20621633
2,3-difluoro-1-octoxy-4-(4-octylcyclohexyl)benzene
CID 19103732
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 161445027
1-[4-[4-[(Z)-but-2-enyl]cyclohexyl]cyclohexyl]-2,3-difluoro-4-octoxybenzene
CID 134358437
1-butoxy-4-[4-[[2,3-difluoro-4-(4-propoxycyclohexyl)phenoxy]methyl]cyclohexyl]-2,3-difluorobenzene
CID 89429969
2,3-difluoro-1-pent-4-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 69030502

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene?
The IUPAC name of 1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene (CID 66682966) is 1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene.
What is the SMILES notation for 1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene?
The canonical SMILES for 1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene is CCCCOc1ccc(C2CCC(C3CCC(CCl)CC3)CC2)c(F)c1F.
What is the InChIKey of 1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene?
The InChIKey is YNWLNTFAKBWVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClF2O/c1-2-3-14-27-21-13-12-20(22(25)23(21)26)19-10-8-18(9-11-19)17-6-4-16(15-24)5-7-17/h12-13,16-19H,2-11,14-15H2,1H3.
What are the key properties of 1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene?
1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene has a molecular weight of 398.97 g/mol, XLogP of 7.46, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 66682966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).