2,4-bis(1,1-difluoroethyl)-1-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene

C17H20F4 — CID 143073321

IUPAC2,4-bis(1,1-difluoroethyl)-1-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene
SMILESC=C(/C=C(\C)CC)c1ccc(C(C)(F)F)cc1C(C)(F)F
InChIInChI=1S/C17H20F4/c1-6-11(2)9-12(3)14-8-7-13(16(4,18)19)10-15(14)17(5,20)21/h7-10H,3,6H2,1-2,4-5H3/b11-9+
InChIKeyZAABWGYPKUNTAX-PKNBQFBNSA-N
MW300.34 g/mol
LogP6.28
Rot. Bonds5

About 2,4-bis(1,1-difluoroethyl)-1-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene

2,4-bis(1,1-difluoroethyl)-1-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene (PubChem CID 143073321) has the molecular formula C17H20F4 and a molecular weight of 300.34 g/mol. Its IUPAC name is 2,4-bis(1,1-difluoroethyl)-1-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene.

Molecular Properties

Compound Name2,4-bis(1,1-difluoroethyl)-1-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene
PubChem CID143073321
Molecular FormulaC17H20F4
Molecular Weight300.34 g/mol
Exact Mass300.15
IUPAC Name2,4-bis(1,1-difluoroethyl)-1-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene
SMILESC=C(/C=C(\C)CC)c1ccc(C(C)(F)F)cc1C(C)(F)F
InChIInChI=1S/C17H20F4/c1-6-11(2)9-12(3)14-8-7-13(16(4,18)19)10-15(14)17(5,20)21/h7-10H,3,6H2,1-2,4-5H3/b11-9+
InChIKeyZAABWGYPKUNTAX-PKNBQFBNSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.34
LogP ≤ 56.28
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 2,4-bis(1,1-difluoroethyl)-1-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene?
The IUPAC name of 2,4-bis(1,1-difluoroethyl)-1-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene (CID 143073321) is 2,4-bis(1,1-difluoroethyl)-1-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene.
What is the SMILES notation for 2,4-bis(1,1-difluoroethyl)-1-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene?
The canonical SMILES for 2,4-bis(1,1-difluoroethyl)-1-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene is C=C(/C=C(\C)CC)c1ccc(C(C)(F)F)cc1C(C)(F)F.
What is the InChIKey of 2,4-bis(1,1-difluoroethyl)-1-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene?
The InChIKey is ZAABWGYPKUNTAX-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H20F4/c1-6-11(2)9-12(3)14-8-7-13(16(4,18)19)10-15(14)17(5,20)21/h7-10H,3,6H2,1-2,4-5H3/b11-9+.
What are the key properties of 2,4-bis(1,1-difluoroethyl)-1-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene?
2,4-bis(1,1-difluoroethyl)-1-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene has a molecular weight of 300.34 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(1,1-difluoroethyl)-1-[(3E)-4-methylhexa-1,3-dien-2-yl]benzene is sourced from PubChem (CID 143073321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).