2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene

C31H42F2O — CID 139848959

IUPAC2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCOc1ccc2c(c1)CCC(c1c(F)cc(C3CCC(CCCC)CC3)cc1F)C2
InChIInChI=1S/C31H42F2O/c1-3-5-7-17-34-28-16-15-24-18-26(14-13-25(24)19-28)31-29(32)20-27(21-30(31)33)23-11-9-22(10-12-23)8-6-4-2/h15-16,19-23,26H,3-14,17-18H2,1-2H3
InChIKeyKNTIEDHOGHYLNB-UHFFFAOYSA-N
MW468.67 g/mol
LogP9.27
Rot. Bonds10

About 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene

2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene (PubChem CID 139848959) has the molecular formula C31H42F2O and a molecular weight of 468.67 g/mol. Its IUPAC name is 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene
PubChem CID139848959
Molecular FormulaC31H42F2O
Molecular Weight468.67 g/mol
Exact Mass468.32
IUPAC Name2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene
SMILESCCCCCOc1ccc2c(c1)CCC(c1c(F)cc(C3CCC(CCCC)CC3)cc1F)C2
InChIInChI=1S/C31H42F2O/c1-3-5-7-17-34-28-16-15-24-18-26(14-13-25(24)19-28)31-29(32)20-27(21-30(31)33)23-11-9-22(10-12-23)8-6-4-2/h15-16,19-23,26H,3-14,17-18H2,1-2H3
InChIKeyKNTIEDHOGHYLNB-UHFFFAOYSA-N
XLogP9.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.67
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-propoxy-1,2,3,4-tetrahydronaphthalene
CID 139848399
2-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-6-propoxy-1,2,3,4-tetrahydronaphthalene
CID 139848448
6-but-2-enoxy-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849866
2-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-6-ethoxy-1,2,3,4-tetrahydronaphthalene
CID 139847867
2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139849248
6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849747
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848488
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139848699
6-ethoxy-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849675
6-but-3-enyl-2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849781
2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139849095
2-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-6-propyl-1,2,3,4-tetrahydronaphthalene
CID 139849018

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene (CID 139848959) is 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene is CCCCCOc1ccc2c(c1)CCC(c1c(F)cc(C3CCC(CCCC)CC3)cc1F)C2.
What is the InChIKey of 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene?
The InChIKey is KNTIEDHOGHYLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2O/c1-3-5-7-17-34-28-16-15-24-18-26(14-13-25(24)19-28)31-29(32)20-27(21-30(31)33)23-11-9-22(10-12-23)8-6-4-2/h15-16,19-23,26H,3-14,17-18H2,1-2H3.
What are the key properties of 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene?
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene has a molecular weight of 468.67 g/mol, XLogP of 9.27, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139848959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).