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

C31H42F2 — CID 139849747

IUPAC6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCC1CCC(c2cc(F)c(C3CCc4cc(CCCC)ccc4C3)c(F)c2)CC1
InChIInChI=1S/C31H42F2/c1-3-5-7-9-22-10-13-24(14-11-22)28-20-29(32)31(30(33)21-28)27-17-16-25-18-23(8-6-4-2)12-15-26(25)19-27/h12,15,18,20-22,24,27H,3-11,13-14,16-17,19H2,1-2H3
InChIKeyNTAXARIAWZOWAE-UHFFFAOYSA-N
MW452.67 g/mol
LogP9.43
Rot. Bonds9

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

6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139849747) has the molecular formula C31H42F2 and a molecular weight of 452.67 g/mol. Its IUPAC name is 6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139849747
Molecular FormulaC31H42F2
Molecular Weight452.67 g/mol
Exact Mass452.33
IUPAC Name6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCC1CCC(c2cc(F)c(C3CCc4cc(CCCC)ccc4C3)c(F)c2)CC1
InChIInChI=1S/C31H42F2/c1-3-5-7-9-22-10-13-24(14-11-22)28-20-29(32)31(30(33)21-28)27-17-16-25-18-23(8-6-4-2)12-15-26(25)19-27/h12,15,18,20-22,24,27H,3-11,13-14,16-17,19H2,1-2H3
InChIKeyNTAXARIAWZOWAE-UHFFFAOYSA-N
XLogP9.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.67
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139849248
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
6-butyl-2-[4-(4-butylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849519
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene
CID 139848959
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 6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene (CID 139849747) is 6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene is CCCCCC1CCC(c2cc(F)c(C3CCc4cc(CCCC)ccc4C3)c(F)c2)CC1.
What is the InChIKey of 6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is NTAXARIAWZOWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2/c1-3-5-7-9-22-10-13-24(14-11-22)28-20-29(32)31(30(33)21-28)27-17-16-25-18-23(8-6-4-2)12-15-26(25)19-27/h12,15,18,20-22,24,27H,3-11,13-14,16-17,19H2,1-2H3.
What are the key properties of 6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene?
6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 452.67 g/mol, XLogP of 9.43, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139849747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).