(3Z)-5,5-difluoro-4-methyl-3-(methyliminomethyl)hexa-1,3-dien-2-ol

C9H13F2NO — CID 143135261

IUPAC(3Z)-5,5-difluoro-4-methyl-3-(methyliminomethyl)hexa-1,3-dien-2-ol
SMILESC=C(O)C(/C=N/C)=C(/C)C(C)(F)F
InChIInChI=1S/C9H13F2NO/c1-6(9(3,10)11)8(5-12-4)7(2)13/h5,13H,2H2,1,3-4H3/b8-6-,12-5+
InChIKeyWNEQTQSKPZLFRE-OMECLTFGSA-N
MW189.20 g/mol
LogP2.73
Rot. Bonds3

About (3Z)-5,5-difluoro-4-methyl-3-(methyliminomethyl)hexa-1,3-dien-2-ol

(3Z)-5,5-difluoro-4-methyl-3-(methyliminomethyl)hexa-1,3-dien-2-ol (PubChem CID 143135261) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is (3Z)-5,5-difluoro-4-methyl-3-(methyliminomethyl)hexa-1,3-dien-2-ol.

Molecular Properties

Compound Name(3Z)-5,5-difluoro-4-methyl-3-(methyliminomethyl)hexa-1,3-dien-2-ol
PubChem CID143135261
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name(3Z)-5,5-difluoro-4-methyl-3-(methyliminomethyl)hexa-1,3-dien-2-ol
SMILESC=C(O)C(/C=N/C)=C(/C)C(C)(F)F
InChIInChI=1S/C9H13F2NO/c1-6(9(3,10)11)8(5-12-4)7(2)13/h5,13H,2H2,1,3-4H3/b8-6-,12-5+
InChIKeyWNEQTQSKPZLFRE-OMECLTFGSA-N
XLogP2.73
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5,5-difluoro-4-methyl-3-(methyliminomethyl)hexa-1,3-dien-2-ol?
The IUPAC name of (3Z)-5,5-difluoro-4-methyl-3-(methyliminomethyl)hexa-1,3-dien-2-ol (CID 143135261) is (3Z)-5,5-difluoro-4-methyl-3-(methyliminomethyl)hexa-1,3-dien-2-ol.
What is the SMILES notation for (3Z)-5,5-difluoro-4-methyl-3-(methyliminomethyl)hexa-1,3-dien-2-ol?
The canonical SMILES for (3Z)-5,5-difluoro-4-methyl-3-(methyliminomethyl)hexa-1,3-dien-2-ol is C=C(O)C(/C=N/C)=C(/C)C(C)(F)F.
What is the InChIKey of (3Z)-5,5-difluoro-4-methyl-3-(methyliminomethyl)hexa-1,3-dien-2-ol?
The InChIKey is WNEQTQSKPZLFRE-OMECLTFGSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-6(9(3,10)11)8(5-12-4)7(2)13/h5,13H,2H2,1,3-4H3/b8-6-,12-5+.
What are the key properties of (3Z)-5,5-difluoro-4-methyl-3-(methyliminomethyl)hexa-1,3-dien-2-ol?
(3Z)-5,5-difluoro-4-methyl-3-(methyliminomethyl)hexa-1,3-dien-2-ol has a molecular weight of 189.20 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5,5-difluoro-4-methyl-3-(methyliminomethyl)hexa-1,3-dien-2-ol is sourced from PubChem (CID 143135261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).