1-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]-4-ethenylcyclohepta-1,3-diene

C16H24F2O2 — CID 91543111

IUPAC1-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]-4-ethenylcyclohepta-1,3-diene
SMILESC=CC1=CC=C(COCC(F)(F)COC(C)C)CCC1
InChIInChI=1S/C16H24F2O2/c1-4-14-6-5-7-15(9-8-14)10-19-11-16(17,18)12-20-13(2)3/h4,8-9,13H,1,5-7,10-12H2,2-3H3
InChIKeyIMGSLDQQIBKBKS-UHFFFAOYSA-N
MW286.36 g/mol
LogP4.29
Rot. Bonds8

About 1-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]-4-ethenylcyclohepta-1,3-diene

1-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]-4-ethenylcyclohepta-1,3-diene (PubChem CID 91543111) has the molecular formula C16H24F2O2 and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]-4-ethenylcyclohepta-1,3-diene.

Molecular Properties

Compound Name1-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]-4-ethenylcyclohepta-1,3-diene
PubChem CID91543111
Molecular FormulaC16H24F2O2
Molecular Weight286.36 g/mol
Exact Mass286.17
IUPAC Name1-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]-4-ethenylcyclohepta-1,3-diene
SMILESC=CC1=CC=C(COCC(F)(F)COC(C)C)CCC1
InChIInChI=1S/C16H24F2O2/c1-4-14-6-5-7-15(9-8-14)10-19-11-16(17,18)12-20-13(2)3/h4,8-9,13H,1,5-7,10-12H2,2-3H3
InChIKeyIMGSLDQQIBKBKS-UHFFFAOYSA-N
XLogP4.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-2-fluoro-4-[1-(2-methylpropoxy)ethyl]cyclohexa-1,3-diene
CID 143772400
2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene
CID 143772912
(3Z,8E)-10,10-difluoro-7-methoxy-3-methyl-1-oxacyclotetradeca-3,8-diene
CID 144515517
(3Z,8E)-11,11-difluoro-7-methoxy-3-methyl-1-oxacyclotetradeca-3,8-diene
CID 144515538
(3Z,8E)-12,12-difluoro-7-methoxy-3-methyl-1-oxacyclotetradeca-3,8-diene
CID 144515546
(7E,12Z)-3,3-difluoro-9-methoxy-13-methyl-1-oxacyclotetradeca-7,12-diene
CID 144515566
5-[4-[[3,5-Difluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxy-difluoromethyl]-3,5-difluorocyclohexa-1,3-dien-1-yl]-4,6-difluoro-1-(6-fluoro-4-methylcyclohexa-1,3-dien-1-yl)cyclohepta-1,2,4-triene
CID 146259557
(3E)-3-[2-(difluoromethoxy)prop-2-enylidene]-5-fluoro-2-methyl-4-methylidene-6-propyloxane
CID 177207236
6-hexyl-2-propyl-4-(trifluoromethyl)-2H-pyran
CID 12035594
1-[(3E,5Z)-7-ethoxy-3-(ethoxymethyl)-5-methylhepta-1,3,5-trien-2-yl]-4-fluorocyclohepta-1,3,5-triene
CID 144334736
(2Z,4E,6Z)-6-nonan-4-yloxy-5-(trifluoromethyl)nona-2,4,6-triene
CID 153536654
5-ethenyl-4-[(3E,5E)-3-ethyl-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-3,6-dihydro-2H-pyran
CID 171496511

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]-4-ethenylcyclohepta-1,3-diene?
The IUPAC name of 1-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]-4-ethenylcyclohepta-1,3-diene (CID 91543111) is 1-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]-4-ethenylcyclohepta-1,3-diene.
What is the SMILES notation for 1-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]-4-ethenylcyclohepta-1,3-diene?
The canonical SMILES for 1-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]-4-ethenylcyclohepta-1,3-diene is C=CC1=CC=C(COCC(F)(F)COC(C)C)CCC1.
What is the InChIKey of 1-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]-4-ethenylcyclohepta-1,3-diene?
The InChIKey is IMGSLDQQIBKBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2O2/c1-4-14-6-5-7-15(9-8-14)10-19-11-16(17,18)12-20-13(2)3/h4,8-9,13H,1,5-7,10-12H2,2-3H3.
What are the key properties of 1-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]-4-ethenylcyclohepta-1,3-diene?
1-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]-4-ethenylcyclohepta-1,3-diene has a molecular weight of 286.36 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoro-3-propan-2-yloxypropoxy)methyl]-4-ethenylcyclohepta-1,3-diene is sourced from PubChem (CID 91543111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).