1-fluoro-4-[(1E)-3-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]benzene

C14H17FO — CID 137491088

IUPAC1-fluoro-4-[(1E)-3-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]benzene
SMILESC=C(/C=C/c1ccc(F)cc1)OC(C)(C)C
InChIInChI=1S/C14H17FO/c1-11(16-14(2,3)4)5-6-12-7-9-13(15)10-8-12/h5-10H,1H2,2-4H3/b6-5+
InChIKeyGGJQTVYIRUKDMJ-AATRIKPKSA-N
MW220.29 g/mol
LogP4.17
Rot. Bonds3

About 1-fluoro-4-[(1E)-3-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]benzene

1-fluoro-4-[(1E)-3-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]benzene (PubChem CID 137491088) has the molecular formula C14H17FO and a molecular weight of 220.29 g/mol. Its IUPAC name is 1-fluoro-4-[(1E)-3-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]benzene.

Molecular Properties

Compound Name1-fluoro-4-[(1E)-3-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]benzene
PubChem CID137491088
Molecular FormulaC14H17FO
Molecular Weight220.29 g/mol
Exact Mass220.13
IUPAC Name1-fluoro-4-[(1E)-3-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]benzene
SMILESC=C(/C=C/c1ccc(F)cc1)OC(C)(C)C
InChIInChI=1S/C14H17FO/c1-11(16-14(2,3)4)5-6-12-7-9-13(15)10-8-12/h5-10H,1H2,2-4H3/b6-5+
InChIKeyGGJQTVYIRUKDMJ-AATRIKPKSA-N
XLogP4.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
(E)-N-tert-butyl-3-(4-fluorophenyl)prop-2-enamide
CID 923522
[(E)-3-(4-fluorophenyl)prop-2-enoyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 11726774
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
4-[(1E)-3-methoxybuta-1,3-dienyl]phenol
CID 144568960
[4-[(3Z)-5-[(2-methylpropan-2-yl)oxy]hexa-1,3,5-trien-2-yl]cyclohexyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 145451130
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868532
1-[(3E)-1,1-difluoro-4-(4-fluorophenyl)buta-1,3-dien-2-yl]-4-methoxybenzene
CID 11500240
1-fluoro-4-[(Z)-2-methoxyethenyl]benzene
CID 5370161
CID 145203417
CID 145203417
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[(1E)-3-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]benzene?
The IUPAC name of 1-fluoro-4-[(1E)-3-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]benzene (CID 137491088) is 1-fluoro-4-[(1E)-3-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]benzene.
What is the SMILES notation for 1-fluoro-4-[(1E)-3-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]benzene?
The canonical SMILES for 1-fluoro-4-[(1E)-3-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]benzene is C=C(/C=C/c1ccc(F)cc1)OC(C)(C)C.
What is the InChIKey of 1-fluoro-4-[(1E)-3-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]benzene?
The InChIKey is GGJQTVYIRUKDMJ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H17FO/c1-11(16-14(2,3)4)5-6-12-7-9-13(15)10-8-12/h5-10H,1H2,2-4H3/b6-5+.
What are the key properties of 1-fluoro-4-[(1E)-3-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]benzene?
1-fluoro-4-[(1E)-3-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]benzene has a molecular weight of 220.29 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[(1E)-3-[(2-methylpropan-2-yl)oxy]buta-1,3-dienyl]benzene is sourced from PubChem (CID 137491088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).