2-[3-[[(E)-2,6-difluorohept-5-enyl]amino]propyl]-5-methyl-3-pentan-2-ylcyclohexan-1-ol

C22H41F2NO — CID 142802698

IUPAC2-[3-[[(E)-2,6-difluorohept-5-enyl]amino]propyl]-5-methyl-3-pentan-2-ylcyclohexan-1-ol
SMILESCCCC(C)C1CC(C)CC(O)C1CCCNCC(F)CC/C=C(\C)F
InChIInChI=1S/C22H41F2NO/c1-5-8-17(3)21-13-16(2)14-22(26)20(21)11-7-12-25-15-19(24)10-6-9-18(4)23/h9,16-17,19-22,25-26H,5-8,10-15H2,1-4H3/b18-9+
InChIKeyXNJQEYJUJMSOEZ-GIJQJNRQSA-N
MW373.57 g/mol
LogP5.81
Rot. Bonds12

About 2-[3-[[(E)-2,6-difluorohept-5-enyl]amino]propyl]-5-methyl-3-pentan-2-ylcyclohexan-1-ol

2-[3-[[(E)-2,6-difluorohept-5-enyl]amino]propyl]-5-methyl-3-pentan-2-ylcyclohexan-1-ol (PubChem CID 142802698) has the molecular formula C22H41F2NO and a molecular weight of 373.57 g/mol. Its IUPAC name is 2-[3-[[(E)-2,6-difluorohept-5-enyl]amino]propyl]-5-methyl-3-pentan-2-ylcyclohexan-1-ol.

Molecular Properties

Compound Name2-[3-[[(E)-2,6-difluorohept-5-enyl]amino]propyl]-5-methyl-3-pentan-2-ylcyclohexan-1-ol
PubChem CID142802698
Molecular FormulaC22H41F2NO
Molecular Weight373.57 g/mol
Exact Mass373.32
IUPAC Name2-[3-[[(E)-2,6-difluorohept-5-enyl]amino]propyl]-5-methyl-3-pentan-2-ylcyclohexan-1-ol
SMILESCCCC(C)C1CC(C)CC(O)C1CCCNCC(F)CC/C=C(\C)F
InChIInChI=1S/C22H41F2NO/c1-5-8-17(3)21-13-16(2)14-22(26)20(21)11-7-12-25-15-19(24)10-6-9-18(4)23/h9,16-17,19-22,25-26H,5-8,10-15H2,1-4H3/b18-9+
InChIKeyXNJQEYJUJMSOEZ-GIJQJNRQSA-N
XLogP5.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.57
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(E)-2,6-difluorohept-5-enyl]amino]propyl]-5-methyl-3-pentan-2-ylcyclohexan-1-ol?
The IUPAC name of 2-[3-[[(E)-2,6-difluorohept-5-enyl]amino]propyl]-5-methyl-3-pentan-2-ylcyclohexan-1-ol (CID 142802698) is 2-[3-[[(E)-2,6-difluorohept-5-enyl]amino]propyl]-5-methyl-3-pentan-2-ylcyclohexan-1-ol.
What is the SMILES notation for 2-[3-[[(E)-2,6-difluorohept-5-enyl]amino]propyl]-5-methyl-3-pentan-2-ylcyclohexan-1-ol?
The canonical SMILES for 2-[3-[[(E)-2,6-difluorohept-5-enyl]amino]propyl]-5-methyl-3-pentan-2-ylcyclohexan-1-ol is CCCC(C)C1CC(C)CC(O)C1CCCNCC(F)CC/C=C(\C)F.
What is the InChIKey of 2-[3-[[(E)-2,6-difluorohept-5-enyl]amino]propyl]-5-methyl-3-pentan-2-ylcyclohexan-1-ol?
The InChIKey is XNJQEYJUJMSOEZ-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H41F2NO/c1-5-8-17(3)21-13-16(2)14-22(26)20(21)11-7-12-25-15-19(24)10-6-9-18(4)23/h9,16-17,19-22,25-26H,5-8,10-15H2,1-4H3/b18-9+.
What are the key properties of 2-[3-[[(E)-2,6-difluorohept-5-enyl]amino]propyl]-5-methyl-3-pentan-2-ylcyclohexan-1-ol?
2-[3-[[(E)-2,6-difluorohept-5-enyl]amino]propyl]-5-methyl-3-pentan-2-ylcyclohexan-1-ol has a molecular weight of 373.57 g/mol, XLogP of 5.81, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(E)-2,6-difluorohept-5-enyl]amino]propyl]-5-methyl-3-pentan-2-ylcyclohexan-1-ol is sourced from PubChem (CID 142802698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).