(3Z)-4-(1,1-difluoro-2-methoxyethyl)-3-fluoro-2-methylhexa-1,3,5-triene;ethane

C12H19F3O — CID 169194835

IUPAC(3Z)-4-(1,1-difluoro-2-methoxyethyl)-3-fluoro-2-methylhexa-1,3,5-triene;ethane
SMILESC=C/C(=C(/F)C(=C)C)C(F)(F)COC.CC
InChIInChI=1S/C10H13F3O.C2H6/c1-5-8(9(11)7(2)3)10(12,13)6-14-4;1-2/h5H,1-2,6H2,3-4H3;1-2H3/b9-8-;
InChIKeyMTFWIKSQFMMASP-UOQXYWCXSA-N
MW236.28 g/mol
LogP4.28
Rot. Bonds5

About (3Z)-4-(1,1-difluoro-2-methoxyethyl)-3-fluoro-2-methylhexa-1,3,5-triene;ethane

(3Z)-4-(1,1-difluoro-2-methoxyethyl)-3-fluoro-2-methylhexa-1,3,5-triene;ethane (PubChem CID 169194835) has the molecular formula C12H19F3O and a molecular weight of 236.28 g/mol. Its IUPAC name is (3Z)-4-(1,1-difluoro-2-methoxyethyl)-3-fluoro-2-methylhexa-1,3,5-triene;ethane.

Molecular Properties

Compound Name(3Z)-4-(1,1-difluoro-2-methoxyethyl)-3-fluoro-2-methylhexa-1,3,5-triene;ethane
PubChem CID169194835
Molecular FormulaC12H19F3O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC Name(3Z)-4-(1,1-difluoro-2-methoxyethyl)-3-fluoro-2-methylhexa-1,3,5-triene;ethane
SMILESC=C/C(=C(/F)C(=C)C)C(F)(F)COC.CC
InChIInChI=1S/C10H13F3O.C2H6/c1-5-8(9(11)7(2)3)10(12,13)6-14-4;1-2/h5H,1-2,6H2,3-4H3;1-2H3/b9-8-;
InChIKeyMTFWIKSQFMMASP-UOQXYWCXSA-N
XLogP4.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(1,1-difluoro-2-methoxyethyl)-3-fluoro-2-methylhexa-1,3,5-triene;ethane?
The IUPAC name of (3Z)-4-(1,1-difluoro-2-methoxyethyl)-3-fluoro-2-methylhexa-1,3,5-triene;ethane (CID 169194835) is (3Z)-4-(1,1-difluoro-2-methoxyethyl)-3-fluoro-2-methylhexa-1,3,5-triene;ethane.
What is the SMILES notation for (3Z)-4-(1,1-difluoro-2-methoxyethyl)-3-fluoro-2-methylhexa-1,3,5-triene;ethane?
The canonical SMILES for (3Z)-4-(1,1-difluoro-2-methoxyethyl)-3-fluoro-2-methylhexa-1,3,5-triene;ethane is C=C/C(=C(/F)C(=C)C)C(F)(F)COC.CC.
What is the InChIKey of (3Z)-4-(1,1-difluoro-2-methoxyethyl)-3-fluoro-2-methylhexa-1,3,5-triene;ethane?
The InChIKey is MTFWIKSQFMMASP-UOQXYWCXSA-N. The full InChI is InChI=1S/C10H13F3O.C2H6/c1-5-8(9(11)7(2)3)10(12,13)6-14-4;1-2/h5H,1-2,6H2,3-4H3;1-2H3/b9-8-;.
What are the key properties of (3Z)-4-(1,1-difluoro-2-methoxyethyl)-3-fluoro-2-methylhexa-1,3,5-triene;ethane?
(3Z)-4-(1,1-difluoro-2-methoxyethyl)-3-fluoro-2-methylhexa-1,3,5-triene;ethane has a molecular weight of 236.28 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(1,1-difluoro-2-methoxyethyl)-3-fluoro-2-methylhexa-1,3,5-triene;ethane is sourced from PubChem (CID 169194835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).