5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene

C29H37F3 — CID 139849831

IUPAC5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCCC1CCC(c2ccc(C3CCc4c(ccc(F)c4F)C3)c(F)c2)CC1
InChIInChI=1S/C29H37F3/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)22-12-15-25(28(31)19-22)23-13-16-26-24(18-23)14-17-27(30)29(26)32/h12,14-15,17,19-21,23H,2-11,13,16,18H2,1H3
InChIKeyVKYYSUHHTRHABI-UHFFFAOYSA-N
MW442.61 g/mol
LogP9.01
Rot. Bonds8

About 5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene

5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139849831) has the molecular formula C29H37F3 and a molecular weight of 442.61 g/mol. Its IUPAC name is 5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139849831
Molecular FormulaC29H37F3
Molecular Weight442.61 g/mol
Exact Mass442.28
IUPAC Name5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCCCC1CCC(c2ccc(C3CCc4c(ccc(F)c4F)C3)c(F)c2)CC1
InChIInChI=1S/C29H37F3/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)22-12-15-25(28(31)19-22)23-13-16-26-24(18-23)14-17-27(30)29(26)32/h12,14-15,17,19-21,23H,2-11,13,16,18H2,1H3
InChIKeyVKYYSUHHTRHABI-UHFFFAOYSA-N
XLogP9.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139849095
1,3-difluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139849548
7-fluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139848525
6-ethyl-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849224
6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139847966
2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
CID 139848787
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
7,8-difluoro-2-[2-fluoro-4-(4-methylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139848801
2-(4-ethyl-2-fluorophenyl)-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139849259
2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 139457155
3-fluoro-6-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848490

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene (CID 139849831) is 5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene is CCCCCCCC1CCC(c2ccc(C3CCc4c(ccc(F)c4F)C3)c(F)c2)CC1.
What is the InChIKey of 5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is VKYYSUHHTRHABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F3/c1-2-3-4-5-6-7-20-8-10-21(11-9-20)22-12-15-25(28(31)19-22)23-13-16-26-24(18-23)14-17-27(30)29(26)32/h12,14-15,17,19-21,23H,2-11,13,16,18H2,1H3.
What are the key properties of 5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene?
5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 442.61 g/mol, XLogP of 9.01, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-2-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139849831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).