2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene

C12H17FO — CID 143346830

IUPAC2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene
SMILESCCC(C)OC1=C(F)CC=CC(C)=C1
InChIInChI=1S/C12H17FO/c1-4-10(3)14-12-8-9(2)6-5-7-11(12)13/h5-6,8,10H,4,7H2,1-3H3
InChIKeyQYQVOJCSNXDNEL-UHFFFAOYSA-N
MW196.27 g/mol
LogP3.89
Rot. Bonds3

About 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene

2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene (PubChem CID 143346830) has the molecular formula C12H17FO and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene
PubChem CID143346830
Molecular FormulaC12H17FO
Molecular Weight196.27 g/mol
Exact Mass196.13
IUPAC Name2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene
SMILESCCC(C)OC1=C(F)CC=CC(C)=C1
InChIInChI=1S/C12H17FO/c1-4-10(3)14-12-8-9(2)6-5-7-11(12)13/h5-6,8,10H,4,7H2,1-3H3
InChIKeyQYQVOJCSNXDNEL-UHFFFAOYSA-N
XLogP3.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5-Butoxy-6-fluoro-2-methylcyclohexa-1,3-diene
CID 68274748
(3E)-4-fluoro-2,6-dimethyl-5-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxyhepta-1,3,5-triene
CID 88053607
Lithium 1-ethoxy-3-(trifluoromethyl)benzene-2-ide
CID 88361979
7-Fluoro-2-methoxycyclohepta-1,3,5-triene
CID 89116901
(3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene
CID 89119646
2-(fluoromethyl)-5-prop-1-enyl-3,6-dihydro-2H-pyran
CID 89306006
(2Z,4E,6E)-5-(1-fluoro-2-methylpropoxy)-9-methyldeca-2,4,6-triene
CID 89312914
(3E,5Z)-7-fluoro-4-(3-methoxypropoxy)-2-methylocta-3,5-diene
CID 89318766
5-Fluoro-2-(propan-2-yloxymethyl)cyclohexa-1,3-diene
CID 89420002
6-(2-Fluoro-2-methylbut-3-enoxy)-3-propan-2-ylocta-1,2,4,6-tetraene
CID 91554669
4-Fluoro-2,6-dimethyl-5-(6-methylhepta-2,4,6-trien-3-yloxy)hepta-1,3,5-triene
CID 123173749
2-Fluoro-5-methoxy-4-methylhepta-1,3,5-triene
CID 123272230

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene?
The IUPAC name of 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene (CID 143346830) is 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene is CCC(C)OC1=C(F)CC=CC(C)=C1.
What is the InChIKey of 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene?
The InChIKey is QYQVOJCSNXDNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO/c1-4-10(3)14-12-8-9(2)6-5-7-11(12)13/h5-6,8,10H,4,7H2,1-3H3.
What are the key properties of 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene?
2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene has a molecular weight of 196.27 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxy-1-fluoro-4-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143346830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).