2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene

C22H30F2O — CID 90161498

IUPAC2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene
SMILESC/C=C/Oc1ccc(C2CCC(C3CCC(C)CC3)CC2)c(F)c1F
InChIInChI=1S/C22H30F2O/c1-3-14-25-20-13-12-19(21(23)22(20)24)18-10-8-17(9-11-18)16-6-4-15(2)5-7-16/h3,12-18H,4-11H2,1-2H3/b14-3+
InChIKeyKVFLAPSVVRLNRV-LZWSPWQCSA-N
MW348.48 g/mol
LogP6.98
Rot. Bonds4

About 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene

2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene (PubChem CID 90161498) has the molecular formula C22H30F2O and a molecular weight of 348.48 g/mol. Its IUPAC name is 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene.

Molecular Properties

Compound Name2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene
PubChem CID90161498
Molecular FormulaC22H30F2O
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene
SMILESC/C=C/Oc1ccc(C2CCC(C3CCC(C)CC3)CC2)c(F)c1F
InChIInChI=1S/C22H30F2O/c1-3-14-25-20-13-12-19(21(23)22(20)24)18-10-8-17(9-11-18)16-6-4-15(2)5-7-16/h3,12-18H,4-11H2,1-2H3/b14-3+
InChIKeyKVFLAPSVVRLNRV-LZWSPWQCSA-N
XLogP6.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]ethyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
CID 90164855
2,3-difluoro-1-[(Z)-prop-1-enoxy]-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358464
1-[4-(4-ethenylcyclohexyl)cyclohexyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
CID 90161378
2,3-difluoro-1-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]-4-[(E)-prop-1-enoxy]benzene
CID 90161515
1-[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl]-2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 90161636
[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl] hypochlorite
CID 143863856
1-[(E)-but-2-enoxy]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 134358461
1-ethenoxy-2,3-difluoro-4-(4-methylcyclohexyl)benzene
CID 20645953
1-[2,3-difluoro-4-[4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexyl]phenyl]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
CID 90161638
1-ethenoxy-2,3-difluoro-4-(4-methylcyclohexyl)benzene;molecular hydrogen
CID 160793122
2,3-difluoro-1-prop-1-enoxy-4-[4-[4-(4-propylcyclohexyl)phenyl]cyclohexyl]benzene
CID 123809701
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene;ethane
CID 142540994

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene?
The IUPAC name of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene (CID 90161498) is 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene.
What is the SMILES notation for 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene?
The canonical SMILES for 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene is C/C=C/Oc1ccc(C2CCC(C3CCC(C)CC3)CC2)c(F)c1F.
What is the InChIKey of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene?
The InChIKey is KVFLAPSVVRLNRV-LZWSPWQCSA-N. The full InChI is InChI=1S/C22H30F2O/c1-3-14-25-20-13-12-19(21(23)22(20)24)18-10-8-17(9-11-18)16-6-4-15(2)5-7-16/h3,12-18H,4-11H2,1-2H3/b14-3+.
What are the key properties of 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene?
2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene has a molecular weight of 348.48 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[4-(4-methylcyclohexyl)cyclohexyl]-4-[(E)-prop-1-enoxy]benzene is sourced from PubChem (CID 90161498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).