1-[3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene

C16H15F3O — CID 11977314

IUPAC1-[3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene
SMILESC/C=C/C=C/COCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3O/c1-2-3-4-5-12-20-13-6-7-14-8-10-15(11-9-14)16(17,18)19/h2-5,8-11H,12-13H2,1H3/b3-2+,5-4+
InChIKeyBLQDNMXDMCOREO-MQQKCMAXSA-N
MW280.29 g/mol
LogP4.21
Rot. Bonds4

About 1-[3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene

1-[3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene (PubChem CID 11977314) has the molecular formula C16H15F3O and a molecular weight of 280.29 g/mol. Its IUPAC name is 1-[3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene
PubChem CID11977314
Molecular FormulaC16H15F3O
Molecular Weight280.29 g/mol
Exact Mass280.11
IUPAC Name1-[3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene
SMILESC/C=C/C=C/COCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H15F3O/c1-2-3-4-5-12-20-13-6-7-14-8-10-15(11-9-14)16(17,18)19/h2-5,8-11H,12-13H2,1H3/b3-2+,5-4+
InChIKeyBLQDNMXDMCOREO-MQQKCMAXSA-N
XLogP4.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene (CID 11977314) is 1-[3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene is C/C=C/C=C/COCC#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene?
The InChIKey is BLQDNMXDMCOREO-MQQKCMAXSA-N. The full InChI is InChI=1S/C16H15F3O/c1-2-3-4-5-12-20-13-6-7-14-8-10-15(11-9-14)16(17,18)19/h2-5,8-11H,12-13H2,1H3/b3-2+,5-4+.
What are the key properties of 1-[3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene?
1-[3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene has a molecular weight of 280.29 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2E,4E)-hexa-2,4-dienoxy]prop-1-ynyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 11977314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).