(3Z)-2-bromo-5-methylhexa-1,3,5-triene;ethane;1-propan-2-yl-4-(trifluoromethyl)benzene

C19H26BrF3 — CID 153344452

IUPAC(3Z)-2-bromo-5-methylhexa-1,3,5-triene;ethane;1-propan-2-yl-4-(trifluoromethyl)benzene
SMILESC=C(C)/C=C\C(=C)Br.CC.CC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H11F3.C7H9Br.C2H6/c1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-6(2)4-5-7(3)8;1-2/h3-7H,1-2H3;4-5H,1,3H2,2H3;1-2H3/b;5-4-;
InChIKeyXCHANFYFOHWHHX-FXHNQCOHSA-N
MW391.32 g/mol
LogP7.88
Rot. Bonds3

About (3Z)-2-bromo-5-methylhexa-1,3,5-triene;ethane;1-propan-2-yl-4-(trifluoromethyl)benzene

(3Z)-2-bromo-5-methylhexa-1,3,5-triene;ethane;1-propan-2-yl-4-(trifluoromethyl)benzene (PubChem CID 153344452) has the molecular formula C19H26BrF3 and a molecular weight of 391.32 g/mol. Its IUPAC name is (3Z)-2-bromo-5-methylhexa-1,3,5-triene;ethane;1-propan-2-yl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name(3Z)-2-bromo-5-methylhexa-1,3,5-triene;ethane;1-propan-2-yl-4-(trifluoromethyl)benzene
PubChem CID153344452
Molecular FormulaC19H26BrF3
Molecular Weight391.32 g/mol
Exact Mass390.12
IUPAC Name(3Z)-2-bromo-5-methylhexa-1,3,5-triene;ethane;1-propan-2-yl-4-(trifluoromethyl)benzene
SMILESC=C(C)/C=C\C(=C)Br.CC.CC(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H11F3.C7H9Br.C2H6/c1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-6(2)4-5-7(3)8;1-2/h3-7H,1-2H3;4-5H,1,3H2,2H3;1-2H3/b;5-4-;
InChIKeyXCHANFYFOHWHHX-FXHNQCOHSA-N
XLogP7.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.32
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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)-2-bromo-5-methylhexa-1,3,5-triene;ethane;1-propan-2-yl-4-(trifluoromethyl)benzene?
The IUPAC name of (3Z)-2-bromo-5-methylhexa-1,3,5-triene;ethane;1-propan-2-yl-4-(trifluoromethyl)benzene (CID 153344452) is (3Z)-2-bromo-5-methylhexa-1,3,5-triene;ethane;1-propan-2-yl-4-(trifluoromethyl)benzene.
What is the SMILES notation for (3Z)-2-bromo-5-methylhexa-1,3,5-triene;ethane;1-propan-2-yl-4-(trifluoromethyl)benzene?
The canonical SMILES for (3Z)-2-bromo-5-methylhexa-1,3,5-triene;ethane;1-propan-2-yl-4-(trifluoromethyl)benzene is C=C(C)/C=C\C(=C)Br.CC.CC(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3Z)-2-bromo-5-methylhexa-1,3,5-triene;ethane;1-propan-2-yl-4-(trifluoromethyl)benzene?
The InChIKey is XCHANFYFOHWHHX-FXHNQCOHSA-N. The full InChI is InChI=1S/C10H11F3.C7H9Br.C2H6/c1-7(2)8-3-5-9(6-4-8)10(11,12)13;1-6(2)4-5-7(3)8;1-2/h3-7H,1-2H3;4-5H,1,3H2,2H3;1-2H3/b;5-4-;.
What are the key properties of (3Z)-2-bromo-5-methylhexa-1,3,5-triene;ethane;1-propan-2-yl-4-(trifluoromethyl)benzene?
(3Z)-2-bromo-5-methylhexa-1,3,5-triene;ethane;1-propan-2-yl-4-(trifluoromethyl)benzene has a molecular weight of 391.32 g/mol, XLogP of 7.88, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-bromo-5-methylhexa-1,3,5-triene;ethane;1-propan-2-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 153344452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).