1-[(E)-2-fluorobut-1-en-3-ynyl]-2-methoxybenzene

C11H9FO — CID 71504864

IUPAC1-[(E)-2-fluorobut-1-en-3-ynyl]-2-methoxybenzene
SMILESC#C/C(F)=C\c1ccccc1OC
InChIInChI=1S/C11H9FO/c1-3-10(12)8-9-6-4-5-7-11(9)13-2/h1,4-8H,2H3/b10-8+
InChIKeyPQBHZCGYYFEPNA-CSKARUKUSA-N
MW176.19 g/mol
LogP2.64
Rot. Bonds2

About 1-[(E)-2-fluorobut-1-en-3-ynyl]-2-methoxybenzene

1-[(E)-2-fluorobut-1-en-3-ynyl]-2-methoxybenzene (PubChem CID 71504864) has the molecular formula C11H9FO and a molecular weight of 176.19 g/mol. Its IUPAC name is 1-[(E)-2-fluorobut-1-en-3-ynyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[(E)-2-fluorobut-1-en-3-ynyl]-2-methoxybenzene
PubChem CID71504864
Molecular FormulaC11H9FO
Molecular Weight176.19 g/mol
Exact Mass176.06
IUPAC Name1-[(E)-2-fluorobut-1-en-3-ynyl]-2-methoxybenzene
SMILESC#C/C(F)=C\c1ccccc1OC
InChIInChI=1S/C11H9FO/c1-3-10(12)8-9-6-4-5-7-11(9)13-2/h1,4-8H,2H3/b10-8+
InChIKeyPQBHZCGYYFEPNA-CSKARUKUSA-N
XLogP2.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1E,3E)-2,3-diisocyano-4-(2-methoxyphenyl)buta-1,3-dienyl]-2-methoxybenzene
CID 86626449
1-(2-fluoroethenyl)-2-methoxybenzene
CID 134862998
[2-(2-methoxyphenyl)-1-trimethylsilylethenyl]-trimethylsilane
CID 102296582
(2E,3E)-2,3-bis[(2-methoxyphenyl)methylidene]butanedial
CID 87977206
1-[(Z)-but-1-en-3-ynyl]-2-methoxybenzene
CID 101454331
(E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 6993290
potassium (E)-2-cyano-3-(2-methoxyphenyl)prop-2-enoate
CID 19205389
methyl 2-[(E)-1-fluoro-2-(2-methoxyphenyl)ethenyl]benzoate
CID 146798772
3-(2-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79329267
1-[(Z)-3-chloro-2-methylprop-1-enyl]-2-methoxybenzene
CID 131589016
1-[(E)-1-fluoro-2-(2-methoxyphenyl)ethenyl]-3,5-bis(trifluoromethyl)benzene
CID 148884492
(E)-2-[3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]phenyl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 101032566

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-fluorobut-1-en-3-ynyl]-2-methoxybenzene?
The IUPAC name of 1-[(E)-2-fluorobut-1-en-3-ynyl]-2-methoxybenzene (CID 71504864) is 1-[(E)-2-fluorobut-1-en-3-ynyl]-2-methoxybenzene.
What is the SMILES notation for 1-[(E)-2-fluorobut-1-en-3-ynyl]-2-methoxybenzene?
The canonical SMILES for 1-[(E)-2-fluorobut-1-en-3-ynyl]-2-methoxybenzene is C#C/C(F)=C\c1ccccc1OC.
What is the InChIKey of 1-[(E)-2-fluorobut-1-en-3-ynyl]-2-methoxybenzene?
The InChIKey is PQBHZCGYYFEPNA-CSKARUKUSA-N. The full InChI is InChI=1S/C11H9FO/c1-3-10(12)8-9-6-4-5-7-11(9)13-2/h1,4-8H,2H3/b10-8+.
What are the key properties of 1-[(E)-2-fluorobut-1-en-3-ynyl]-2-methoxybenzene?
1-[(E)-2-fluorobut-1-en-3-ynyl]-2-methoxybenzene has a molecular weight of 176.19 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-fluorobut-1-en-3-ynyl]-2-methoxybenzene is sourced from PubChem (CID 71504864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).