1-buta-1,3-dien-2-yl-2-butan-2-yl-4-(trifluoromethyl)benzene

C15H17F3 — CID 91562170

IUPAC1-buta-1,3-dien-2-yl-2-butan-2-yl-4-(trifluoromethyl)benzene
SMILESC=CC(=C)c1ccc(C(F)(F)F)cc1C(C)CC
InChIInChI=1S/C15H17F3/c1-5-10(3)13-8-7-12(15(16,17)18)9-14(13)11(4)6-2/h5,7-9,11H,1,3,6H2,2,4H3
InChIKeyNNFPYXMHWWUPEL-UHFFFAOYSA-N
MW254.29 g/mol
LogP5.42
Rot. Bonds4

About 1-buta-1,3-dien-2-yl-2-butan-2-yl-4-(trifluoromethyl)benzene

1-buta-1,3-dien-2-yl-2-butan-2-yl-4-(trifluoromethyl)benzene (PubChem CID 91562170) has the molecular formula C15H17F3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-2-butan-2-yl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-2-butan-2-yl-4-(trifluoromethyl)benzene
PubChem CID91562170
Molecular FormulaC15H17F3
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-buta-1,3-dien-2-yl-2-butan-2-yl-4-(trifluoromethyl)benzene
SMILESC=CC(=C)c1ccc(C(F)(F)F)cc1C(C)CC
InChIInChI=1S/C15H17F3/c1-5-10(3)13-8-7-12(15(16,17)18)9-14(13)11(4)6-2/h5,7-9,11H,1,3,6H2,2,4H3
InChIKeyNNFPYXMHWWUPEL-UHFFFAOYSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.29
LogP ≤ 55.42
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 1-buta-1,3-dien-2-yl-2-butan-2-yl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-buta-1,3-dien-2-yl-2-butan-2-yl-4-(trifluoromethyl)benzene (CID 91562170) is 1-buta-1,3-dien-2-yl-2-butan-2-yl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-2-butan-2-yl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-buta-1,3-dien-2-yl-2-butan-2-yl-4-(trifluoromethyl)benzene is C=CC(=C)c1ccc(C(F)(F)F)cc1C(C)CC.
What is the InChIKey of 1-buta-1,3-dien-2-yl-2-butan-2-yl-4-(trifluoromethyl)benzene?
The InChIKey is NNFPYXMHWWUPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3/c1-5-10(3)13-8-7-12(15(16,17)18)9-14(13)11(4)6-2/h5,7-9,11H,1,3,6H2,2,4H3.
What are the key properties of 1-buta-1,3-dien-2-yl-2-butan-2-yl-4-(trifluoromethyl)benzene?
1-buta-1,3-dien-2-yl-2-butan-2-yl-4-(trifluoromethyl)benzene has a molecular weight of 254.29 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yl-2-butan-2-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 91562170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).