1,3-difluoro-2-hexa-3,5-diyn-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene

C27H34F2O — CID 59734850

IUPAC1,3-difluoro-2-hexa-3,5-diyn-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESC#CC#CC(C)Oc1c(F)cc(C2CCC(C3CCC(CCC)CC3)CC2)cc1F
InChIInChI=1S/C27H34F2O/c1-4-6-8-19(3)30-27-25(28)17-24(18-26(27)29)23-15-13-22(14-16-23)21-11-9-20(7-5-2)10-12-21/h1,17-23H,5,7,9-16H2,2-3H3
InChIKeyUAYYKTSMJZNTOU-UHFFFAOYSA-N
MW412.56 g/mol
LogP7.25
Rot. Bonds6

About 1,3-difluoro-2-hexa-3,5-diyn-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene

1,3-difluoro-2-hexa-3,5-diyn-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene (PubChem CID 59734850) has the molecular formula C27H34F2O and a molecular weight of 412.56 g/mol. Its IUPAC name is 1,3-difluoro-2-hexa-3,5-diyn-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1,3-difluoro-2-hexa-3,5-diyn-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
PubChem CID59734850
Molecular FormulaC27H34F2O
Molecular Weight412.56 g/mol
Exact Mass412.26
IUPAC Name1,3-difluoro-2-hexa-3,5-diyn-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
SMILESC#CC#CC(C)Oc1c(F)cc(C2CCC(C3CCC(CCC)CC3)CC2)cc1F
InChIInChI=1S/C27H34F2O/c1-4-6-8-19(3)30-27-25(28)17-24(18-26(27)29)23-15-13-22(14-16-23)21-11-9-20(7-5-2)10-12-21/h1,17-23H,5,7,9-16H2,2-3H3
InChIKeyUAYYKTSMJZNTOU-UHFFFAOYSA-N
XLogP7.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.56
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-decan-2-yloxy-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 20683472
1,2-difluoro-3-methyl-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 71202451
2-(difluoromethyl)-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 15041745
2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]aniline
CID 22731669
2-(difluoromethoxy)-1,3-difluoro-5-[4-(4-hex-3-enylcyclohexyl)cyclohexyl]benzene
CID 54282576
1,3-difluoro-2-(fluoromethyl)-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 70821004
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22384304
2-(4-butylcyclohexyl)-6-[4-(difluoromethoxy)-3,5-difluorophenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 139837418
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 20654099
2-butyl-1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 67847934
2-[bromo(difluoro)methyl]-1,3-difluoro-5-[4-[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl]cyclohexyl]benzene
CID 20654003
1,3-difluoro-5-[4-(4-hept-3-enylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
CID 54258081

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-hexa-3,5-diyn-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1,3-difluoro-2-hexa-3,5-diyn-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene (CID 59734850) is 1,3-difluoro-2-hexa-3,5-diyn-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1,3-difluoro-2-hexa-3,5-diyn-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1,3-difluoro-2-hexa-3,5-diyn-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene is C#CC#CC(C)Oc1c(F)cc(C2CCC(C3CCC(CCC)CC3)CC2)cc1F.
What is the InChIKey of 1,3-difluoro-2-hexa-3,5-diyn-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
The InChIKey is UAYYKTSMJZNTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2O/c1-4-6-8-19(3)30-27-25(28)17-24(18-26(27)29)23-15-13-22(14-16-23)21-11-9-20(7-5-2)10-12-21/h1,17-23H,5,7,9-16H2,2-3H3.
What are the key properties of 1,3-difluoro-2-hexa-3,5-diyn-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene?
1,3-difluoro-2-hexa-3,5-diyn-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene has a molecular weight of 412.56 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-difluoro-2-hexa-3,5-diyn-2-yloxy-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 59734850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).