(2Z,5Z,9Z)-1,11-difluoro-5,8-dimethyl-6-(methylaminomethyl)undeca-2,5,9-trien-4-one

C15H23F2NO — CID 167084268

IUPAC(2Z,5Z,9Z)-1,11-difluoro-5,8-dimethyl-6-(methylaminomethyl)undeca-2,5,9-trien-4-one
SMILESCNC/C(CC(C)/C=C\CF)=C(/C)C(=O)/C=C\CF
InChIInChI=1S/C15H23F2NO/c1-12(6-4-8-16)10-14(11-18-3)13(2)15(19)7-5-9-17/h4-7,12,18H,8-11H2,1-3H3/b6-4-,7-5-,14-13-
InChIKeySTDXDYGBKHSNOG-YELIAWABSA-N
MW271.35 g/mol
LogP3.17
Rot. Bonds9

About (2Z,5Z,9Z)-1,11-difluoro-5,8-dimethyl-6-(methylaminomethyl)undeca-2,5,9-trien-4-one

(2Z,5Z,9Z)-1,11-difluoro-5,8-dimethyl-6-(methylaminomethyl)undeca-2,5,9-trien-4-one (PubChem CID 167084268) has the molecular formula C15H23F2NO and a molecular weight of 271.35 g/mol. Its IUPAC name is (2Z,5Z,9Z)-1,11-difluoro-5,8-dimethyl-6-(methylaminomethyl)undeca-2,5,9-trien-4-one.

Molecular Properties

Compound Name(2Z,5Z,9Z)-1,11-difluoro-5,8-dimethyl-6-(methylaminomethyl)undeca-2,5,9-trien-4-one
PubChem CID167084268
Molecular FormulaC15H23F2NO
Molecular Weight271.35 g/mol
Exact Mass271.17
IUPAC Name(2Z,5Z,9Z)-1,11-difluoro-5,8-dimethyl-6-(methylaminomethyl)undeca-2,5,9-trien-4-one
SMILESCNC/C(CC(C)/C=C\CF)=C(/C)C(=O)/C=C\CF
InChIInChI=1S/C15H23F2NO/c1-12(6-4-8-16)10-14(11-18-3)13(2)15(19)7-5-9-17/h4-7,12,18H,8-11H2,1-3H3/b6-4-,7-5-,14-13-
InChIKeySTDXDYGBKHSNOG-YELIAWABSA-N
XLogP3.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,5Z,9Z)-1,11-difluoro-5,8-dimethyl-6-(methylaminomethyl)undeca-2,5,9-trien-4-one?
The IUPAC name of (2Z,5Z,9Z)-1,11-difluoro-5,8-dimethyl-6-(methylaminomethyl)undeca-2,5,9-trien-4-one (CID 167084268) is (2Z,5Z,9Z)-1,11-difluoro-5,8-dimethyl-6-(methylaminomethyl)undeca-2,5,9-trien-4-one.
What is the SMILES notation for (2Z,5Z,9Z)-1,11-difluoro-5,8-dimethyl-6-(methylaminomethyl)undeca-2,5,9-trien-4-one?
The canonical SMILES for (2Z,5Z,9Z)-1,11-difluoro-5,8-dimethyl-6-(methylaminomethyl)undeca-2,5,9-trien-4-one is CNC/C(CC(C)/C=C\CF)=C(/C)C(=O)/C=C\CF.
What is the InChIKey of (2Z,5Z,9Z)-1,11-difluoro-5,8-dimethyl-6-(methylaminomethyl)undeca-2,5,9-trien-4-one?
The InChIKey is STDXDYGBKHSNOG-YELIAWABSA-N. The full InChI is InChI=1S/C15H23F2NO/c1-12(6-4-8-16)10-14(11-18-3)13(2)15(19)7-5-9-17/h4-7,12,18H,8-11H2,1-3H3/b6-4-,7-5-,14-13-.
What are the key properties of (2Z,5Z,9Z)-1,11-difluoro-5,8-dimethyl-6-(methylaminomethyl)undeca-2,5,9-trien-4-one?
(2Z,5Z,9Z)-1,11-difluoro-5,8-dimethyl-6-(methylaminomethyl)undeca-2,5,9-trien-4-one has a molecular weight of 271.35 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,5Z,9Z)-1,11-difluoro-5,8-dimethyl-6-(methylaminomethyl)undeca-2,5,9-trien-4-one is sourced from PubChem (CID 167084268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).