3-[(3E,8E)-7,10-difluorodeca-3,5,8-trien-4-yl]oxy-N-methyl-N-propylpropan-1-amine

C17H29F2NO — CID 139566255

IUPAC3-[(3E,8E)-7,10-difluorodeca-3,5,8-trien-4-yl]oxy-N-methyl-N-propylpropan-1-amine
SMILESCC/C=C(\C=CC(F)/C=C/CF)OCCCN(C)CCC
InChIInChI=1S/C17H29F2NO/c1-4-8-17(11-10-16(19)9-6-12-18)21-15-7-14-20(3)13-5-2/h6,8-11,16H,4-5,7,12-15H2,1-3H3/b9-6+,11-10?,17-8+
InChIKeyJRPXSBXRKPQJNX-DOXBLZMTSA-N
MW301.42 g/mol
LogP4.45
Rot. Bonds12

About 3-[(3E,8E)-7,10-difluorodeca-3,5,8-trien-4-yl]oxy-N-methyl-N-propylpropan-1-amine

3-[(3E,8E)-7,10-difluorodeca-3,5,8-trien-4-yl]oxy-N-methyl-N-propylpropan-1-amine (PubChem CID 139566255) has the molecular formula C17H29F2NO and a molecular weight of 301.42 g/mol. Its IUPAC name is 3-[(3E,8E)-7,10-difluorodeca-3,5,8-trien-4-yl]oxy-N-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[(3E,8E)-7,10-difluorodeca-3,5,8-trien-4-yl]oxy-N-methyl-N-propylpropan-1-amine
PubChem CID139566255
Molecular FormulaC17H29F2NO
Molecular Weight301.42 g/mol
Exact Mass301.22
IUPAC Name3-[(3E,8E)-7,10-difluorodeca-3,5,8-trien-4-yl]oxy-N-methyl-N-propylpropan-1-amine
SMILESCC/C=C(\C=CC(F)/C=C/CF)OCCCN(C)CCC
InChIInChI=1S/C17H29F2NO/c1-4-8-17(11-10-16(19)9-6-12-18)21-15-7-14-20(3)13-5-2/h6,8-11,16H,4-5,7,12-15H2,1-3H3/b9-6+,11-10?,17-8+
InChIKeyJRPXSBXRKPQJNX-DOXBLZMTSA-N
XLogP4.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,8E)-7,10-difluorodeca-3,5,8-trien-4-yl]oxy-N-methyl-N-propylpropan-1-amine?
The IUPAC name of 3-[(3E,8E)-7,10-difluorodeca-3,5,8-trien-4-yl]oxy-N-methyl-N-propylpropan-1-amine (CID 139566255) is 3-[(3E,8E)-7,10-difluorodeca-3,5,8-trien-4-yl]oxy-N-methyl-N-propylpropan-1-amine.
What is the SMILES notation for 3-[(3E,8E)-7,10-difluorodeca-3,5,8-trien-4-yl]oxy-N-methyl-N-propylpropan-1-amine?
The canonical SMILES for 3-[(3E,8E)-7,10-difluorodeca-3,5,8-trien-4-yl]oxy-N-methyl-N-propylpropan-1-amine is CC/C=C(\C=CC(F)/C=C/CF)OCCCN(C)CCC.
What is the InChIKey of 3-[(3E,8E)-7,10-difluorodeca-3,5,8-trien-4-yl]oxy-N-methyl-N-propylpropan-1-amine?
The InChIKey is JRPXSBXRKPQJNX-DOXBLZMTSA-N. The full InChI is InChI=1S/C17H29F2NO/c1-4-8-17(11-10-16(19)9-6-12-18)21-15-7-14-20(3)13-5-2/h6,8-11,16H,4-5,7,12-15H2,1-3H3/b9-6+,11-10?,17-8+.
What are the key properties of 3-[(3E,8E)-7,10-difluorodeca-3,5,8-trien-4-yl]oxy-N-methyl-N-propylpropan-1-amine?
3-[(3E,8E)-7,10-difluorodeca-3,5,8-trien-4-yl]oxy-N-methyl-N-propylpropan-1-amine has a molecular weight of 301.42 g/mol, XLogP of 4.45, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,8E)-7,10-difluorodeca-3,5,8-trien-4-yl]oxy-N-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 139566255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).