1-fluoro-2-[2-methyl-3-[4-[1-[4-(2-methylpropyl)cyclohexyl]propan-2-yl]cyclohexyl]propyl]benzene

C29H47F — CID 167078808

IUPAC1-fluoro-2-[2-methyl-3-[4-[1-[4-(2-methylpropyl)cyclohexyl]propan-2-yl]cyclohexyl]propyl]benzene
SMILESCC(C)CC1CCC(CC(C)C2CCC(CC(C)Cc3ccccc3F)CC2)CC1
InChIInChI=1S/C29H47F/c1-21(2)17-24-9-11-26(12-10-24)20-23(4)27-15-13-25(14-16-27)18-22(3)19-28-7-5-6-8-29(28)30/h5-8,21-27H,9-20H2,1-4H3
InChIKeyCIALGFPCTYTWQX-UHFFFAOYSA-N
MW414.69 g/mol
LogP9.08
Rot. Bonds9

About 1-fluoro-2-[2-methyl-3-[4-[1-[4-(2-methylpropyl)cyclohexyl]propan-2-yl]cyclohexyl]propyl]benzene

1-fluoro-2-[2-methyl-3-[4-[1-[4-(2-methylpropyl)cyclohexyl]propan-2-yl]cyclohexyl]propyl]benzene (PubChem CID 167078808) has the molecular formula C29H47F and a molecular weight of 414.69 g/mol. Its IUPAC name is 1-fluoro-2-[2-methyl-3-[4-[1-[4-(2-methylpropyl)cyclohexyl]propan-2-yl]cyclohexyl]propyl]benzene.

Molecular Properties

Compound Name1-fluoro-2-[2-methyl-3-[4-[1-[4-(2-methylpropyl)cyclohexyl]propan-2-yl]cyclohexyl]propyl]benzene
PubChem CID167078808
Molecular FormulaC29H47F
Molecular Weight414.69 g/mol
Exact Mass414.37
IUPAC Name1-fluoro-2-[2-methyl-3-[4-[1-[4-(2-methylpropyl)cyclohexyl]propan-2-yl]cyclohexyl]propyl]benzene
SMILESCC(C)CC1CCC(CC(C)C2CCC(CC(C)Cc3ccccc3F)CC2)CC1
InChIInChI=1S/C29H47F/c1-21(2)17-24-9-11-26(12-10-24)20-23(4)27-15-13-25(14-16-27)18-22(3)19-28-7-5-6-8-29(28)30/h5-8,21-27H,9-20H2,1-4H3
InChIKeyCIALGFPCTYTWQX-UHFFFAOYSA-N
XLogP9.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.69
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[2-methyl-3-[4-[1-[4-(2-methylpropyl)cyclohexyl]propan-2-yl]cyclohexyl]propyl]benzene?
The IUPAC name of 1-fluoro-2-[2-methyl-3-[4-[1-[4-(2-methylpropyl)cyclohexyl]propan-2-yl]cyclohexyl]propyl]benzene (CID 167078808) is 1-fluoro-2-[2-methyl-3-[4-[1-[4-(2-methylpropyl)cyclohexyl]propan-2-yl]cyclohexyl]propyl]benzene.
What is the SMILES notation for 1-fluoro-2-[2-methyl-3-[4-[1-[4-(2-methylpropyl)cyclohexyl]propan-2-yl]cyclohexyl]propyl]benzene?
The canonical SMILES for 1-fluoro-2-[2-methyl-3-[4-[1-[4-(2-methylpropyl)cyclohexyl]propan-2-yl]cyclohexyl]propyl]benzene is CC(C)CC1CCC(CC(C)C2CCC(CC(C)Cc3ccccc3F)CC2)CC1.
What is the InChIKey of 1-fluoro-2-[2-methyl-3-[4-[1-[4-(2-methylpropyl)cyclohexyl]propan-2-yl]cyclohexyl]propyl]benzene?
The InChIKey is CIALGFPCTYTWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47F/c1-21(2)17-24-9-11-26(12-10-24)20-23(4)27-15-13-25(14-16-27)18-22(3)19-28-7-5-6-8-29(28)30/h5-8,21-27H,9-20H2,1-4H3.
What are the key properties of 1-fluoro-2-[2-methyl-3-[4-[1-[4-(2-methylpropyl)cyclohexyl]propan-2-yl]cyclohexyl]propyl]benzene?
1-fluoro-2-[2-methyl-3-[4-[1-[4-(2-methylpropyl)cyclohexyl]propan-2-yl]cyclohexyl]propyl]benzene has a molecular weight of 414.69 g/mol, XLogP of 9.08, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[2-methyl-3-[4-[1-[4-(2-methylpropyl)cyclohexyl]propan-2-yl]cyclohexyl]propyl]benzene is sourced from PubChem (CID 167078808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).