2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene

C29H36F2 — CID 139848699

IUPAC2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
SMILESC/C=C/c1ccc2c(c1)CCC(c1c(F)cc(C3CCC(CCCC)CC3)cc1F)C2
InChIInChI=1S/C29H36F2/c1-3-5-7-20-8-11-22(12-9-20)26-18-27(30)29(28(31)19-26)25-15-14-23-16-21(6-4-2)10-13-24(23)17-25/h4,6,10,13,16,18-20,22,25H,3,5,7-9,11-12,14-15,17H2,1-2H3/b6-4+
InChIKeyJAAWEXGASPUENP-GQCTYLIASA-N
MW422.60 g/mol
LogP8.73
Rot. Bonds6

About 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene

2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 139848699) has the molecular formula C29H36F2 and a molecular weight of 422.60 g/mol. Its IUPAC name is 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID139848699
Molecular FormulaC29H36F2
Molecular Weight422.60 g/mol
Exact Mass422.28
IUPAC Name2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
SMILESC/C=C/c1ccc2c(c1)CCC(c1c(F)cc(C3CCC(CCCC)CC3)cc1F)C2
InChIInChI=1S/C29H36F2/c1-3-5-7-20-8-11-22(12-9-20)26-18-27(30)29(28(31)19-26)25-15-14-23-16-21(6-4-2)10-13-24(23)17-25/h4,6,10,13,16,18-20,22,25H,3,5,7-9,11-12,14-15,17H2,1-2H3/b6-4+
InChIKeyJAAWEXGASPUENP-GQCTYLIASA-N
XLogP8.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

2-(2,6-difluoro-4-pentylphenyl)-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene
CID 139849076
6-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 139848488
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-pentoxy-1,2,3,4-tetrahydronaphthalene
CID 139848959
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-propoxy-1,2,3,4-tetrahydronaphthalene
CID 139848399
6-but-3-enyl-2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849781
6-butyl-2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849747
2-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-pentyl-1,2,3,4-tetrahydronaphthalene
CID 139849248
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-propyl-1,2,3,4-tetrahydronaphthalene
CID 139849018
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139848083
2-[2,6-difluoro-4-(4-propylcyclohexyl)phenyl]-6-ethoxy-1,2,3,4-tetrahydronaphthalene
CID 139847867
2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139849095

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene (CID 139848699) is 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene is C/C=C/c1ccc2c(c1)CCC(c1c(F)cc(C3CCC(CCCC)CC3)cc1F)C2.
What is the InChIKey of 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is JAAWEXGASPUENP-GQCTYLIASA-N. The full InChI is InChI=1S/C29H36F2/c1-3-5-7-20-8-11-22(12-9-20)26-18-27(30)29(28(31)19-26)25-15-14-23-16-21(6-4-2)10-13-24(23)17-25/h4,6,10,13,16,18-20,22,25H,3,5,7-9,11-12,14-15,17H2,1-2H3/b6-4+.
What are the key properties of 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene?
2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 422.60 g/mol, XLogP of 8.73, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butylcyclohexyl)-2,6-difluorophenyl]-6-[(E)-prop-1-enyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139848699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).