2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene

C32H44F2 — CID 139849248

IUPAC2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCc1ccc2c(c1)CCC(c1c(F)cc(C3CCC(CCCCC)CC3)cc1F)C2
InChIInChI=1S/C32H44F2/c1-3-5-7-9-23-11-14-25(15-12-23)29-21-30(33)32(31(34)22-29)28-18-17-26-19-24(10-8-6-4-2)13-16-27(26)20-28/h13,16,19,21-23,25,28H,3-12,14-15,17-18,20H2,1-2H3
InChIKeyCEQDHTGKELHDHR-UHFFFAOYSA-N
MW466.70 g/mol
LogP9.82
Rot. Bonds10

About 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene

2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 139849248) has the molecular formula C32H44F2 and a molecular weight of 466.70 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
PubChem CID139849248
Molecular FormulaC32H44F2
Molecular Weight466.70 g/mol
Exact Mass466.34
IUPAC Name2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCc1ccc2c(c1)CCC(c1c(F)cc(C3CCC(CCCCC)CC3)cc1F)C2
InChIInChI=1S/C32H44F2/c1-3-5-7-9-23-11-14-25(15-12-23)29-21-30(33)32(31(34)22-29)28-18-17-26-19-24(10-8-6-4-2)13-16-27(26)20-28/h13,16,19,21-23,25,28H,3-12,14-15,17-18,20H2,1-2H3
InChIKeyCEQDHTGKELHDHR-UHFFFAOYSA-N
XLogP9.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.70
LogP ≤ 59.82
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

6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849747
2-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-6-propyl-1,2,3,4-tetrahydronaphthalene
CID 139849018
6-but-3-enyl-2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849781
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene
CID 139848959
6-butyl-2-[4-(4-butylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849519
6-ethyl-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849224
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848488
2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139849095
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139848699
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-propoxy-1,2,3,4-tetrahydronaphthalene
CID 139848399
6-but-2-enoxy-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849866
6-but-3-enyl-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139848065

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene (CID 139849248) is 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene is CCCCCc1ccc2c(c1)CCC(c1c(F)cc(C3CCC(CCCCC)CC3)cc1F)C2.
What is the InChIKey of 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is CEQDHTGKELHDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44F2/c1-3-5-7-9-23-11-14-25(15-12-23)29-21-30(33)32(31(34)22-29)28-18-17-26-19-24(10-8-6-4-2)13-16-27(26)20-28/h13,16,19,21-23,25,28H,3-12,14-15,17-18,20H2,1-2H3.
What are the key properties of 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene?
2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 466.70 g/mol, XLogP of 9.82, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139849248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).