1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-methoxybenzene

C13H12F4O — CID 14968125

IUPAC1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-methoxybenzene
SMILESCCCCC#Cc1c(F)c(F)c(OC)c(F)c1F
InChIInChI=1S/C13H12F4O/c1-3-4-5-6-7-8-9(14)11(16)13(18-2)12(17)10(8)15/h3-5H2,1-2H3
InChIKeyIHEYLLLFVDZZRX-UHFFFAOYSA-N
MW260.23 g/mol
LogP3.79
Rot. Bonds3

About 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-methoxybenzene

1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-methoxybenzene (PubChem CID 14968125) has the molecular formula C13H12F4O and a molecular weight of 260.23 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-methoxybenzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-methoxybenzene
PubChem CID14968125
Molecular FormulaC13H12F4O
Molecular Weight260.23 g/mol
Exact Mass260.08
IUPAC Name1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-methoxybenzene
SMILESCCCCC#Cc1c(F)c(F)c(OC)c(F)c1F
InChIInChI=1S/C13H12F4O/c1-3-4-5-6-7-8-9(14)11(16)13(18-2)12(17)10(8)15/h3-5H2,1-2H3
InChIKeyIHEYLLLFVDZZRX-UHFFFAOYSA-N
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.23
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-Ethynyl-4-methoxybenzene
CID 251020
1,3-difluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 11425113
1,3-difluoro-5-[(Z)-2-(4-methoxyphenyl)ethenyl]benzene
CID 11817441
4,4'-Dimethoxyoctafluorobiphenyl
CID 262954
1-(Difluoromethyl)-4-methoxybenzene
CID 640454
alpha,alpha-Difluoro-p-methylanisole
CID 74104
2-Fluoro-4-methylanisole
CID 136240
1-Methoxy-4-(prop-2-yn-1-yl)benzene
CID 10773115
1-(2,2-Difluoroethenyl)-4-methoxybenzene
CID 11073841
1,4-difluoro-2-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 134146522
1-methoxy-4-[(1E)-3,3,3-trifluoroprop-1-en-1-yl]benzene
CID 639714
FPMeOPa
CID 21730434

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-methoxybenzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-methoxybenzene (CID 14968125) is 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-methoxybenzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-methoxybenzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-methoxybenzene is CCCCC#Cc1c(F)c(F)c(OC)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-methoxybenzene?
The InChIKey is IHEYLLLFVDZZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F4O/c1-3-4-5-6-7-8-9(14)11(16)13(18-2)12(17)10(8)15/h3-5H2,1-2H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-methoxybenzene?
1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-methoxybenzene has a molecular weight of 260.23 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-hex-1-ynyl-6-methoxybenzene is sourced from PubChem (CID 14968125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).