2,3-difluoro-1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;rhenium

C22H29F2Re- — CID 173489359

IUPAC2,3-difluoro-1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;rhenium
SMILES[H]/[C-]=C\CC1CCC(C2CCC(c3ccc(C)c(F)c3F)CC2)CC1.[Re]
InChIInChI=1S/C22H29F2.Re/c1-3-4-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-5-15(2)21(23)22(20)24;/h1,3,5,14,16-19H,4,6-13H2,2H3;/q-1;
InChIKeyHOPUQXJGNYADMC-UHFFFAOYSA-N
MW517.68 g/mol
LogP6.73
Rot. Bonds4

About 2,3-difluoro-1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;rhenium

2,3-difluoro-1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;rhenium (PubChem CID 173489359) has the molecular formula C22H29F2Re- and a molecular weight of 517.68 g/mol. Its IUPAC name is 2,3-difluoro-1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;rhenium.

Molecular Properties

Compound Name2,3-difluoro-1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;rhenium
PubChem CID173489359
Molecular FormulaC22H29F2Re-
Molecular Weight517.68 g/mol
Exact Mass518.18
IUPAC Name2,3-difluoro-1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;rhenium
SMILES[H]/[C-]=C\CC1CCC(C2CCC(c3ccc(C)c(F)c3F)CC2)CC1.[Re]
InChIInChI=1S/C22H29F2.Re/c1-3-4-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-5-15(2)21(23)22(20)24;/h1,3,5,14,16-19H,4,6-13H2,2H3;/q-1;
InChIKeyHOPUQXJGNYADMC-UHFFFAOYSA-N
XLogP6.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.68
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyclopropylcyclohexyl)-2,3-difluoro-4-methylbenzene
CID 158288889
2,3-difluoro-1-methyl-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 118965765
[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]cyclohexyl]methanol
CID 58058777
1-[4-[4-(cyclopentylmethyl)cyclohexyl]cyclohexyl]-2,3-difluoro-4-methylbenzene
CID 170391070
2-butyl-6-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868866
2,3-difluoro-1-[4-[4-[(E)-6-fluorohex-3-enyl]cyclohexyl]cyclohexyl]-4-methylbenzene
CID 118316622
4-[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]cyclohexan-1-ol
CID 58453704
2-(2,3-difluoro-4-methylphenyl)-6-(4-ethoxycyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139868812
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730623
1-butoxy-4-[4-[4-[[4-(2,3-difluoro-4-methylphenyl)cyclohexyl]oxymethyl]cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 58453594
3-fluoro-1,2-dimethyl-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 71046263
2,3-difluoro-1-prop-2-enoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 134358467

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;rhenium?
The IUPAC name of 2,3-difluoro-1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;rhenium (CID 173489359) is 2,3-difluoro-1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;rhenium.
What is the SMILES notation for 2,3-difluoro-1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;rhenium?
The canonical SMILES for 2,3-difluoro-1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;rhenium is [H]/[C-]=C\CC1CCC(C2CCC(c3ccc(C)c(F)c3F)CC2)CC1.[Re].
What is the InChIKey of 2,3-difluoro-1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;rhenium?
The InChIKey is HOPUQXJGNYADMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2.Re/c1-3-4-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-5-15(2)21(23)22(20)24;/h1,3,5,14,16-19H,4,6-13H2,2H3;/q-1;.
What are the key properties of 2,3-difluoro-1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;rhenium?
2,3-difluoro-1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;rhenium has a molecular weight of 517.68 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methyl-4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]benzene;rhenium is sourced from PubChem (CID 173489359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).