1-(difluoromethoxy)-3-methyl-2-propylbenzene;2,2-dimethylpropane;2-[(2-methylpropan-2-yl)oxy]pent-1-ene

C25H44F2O2 — CID 171643818

IUPAC1-(difluoromethoxy)-3-methyl-2-propylbenzene;2,2-dimethylpropane;2-[(2-methylpropan-2-yl)oxy]pent-1-ene
SMILESC=C(CCC)OC(C)(C)C.CC(C)(C)C.CCCc1c(C)cccc1OC(F)F
InChIInChI=1S/C11H14F2O.C9H18O.C5H12/c1-3-5-9-8(2)6-4-7-10(9)14-11(12)13;1-6-7-8(2)10-9(3,4)5;1-5(2,3)4/h4,6-7,11H,3,5H2,1-2H3;2,6-7H2,1,3-5H3;1-4H3
InChIKeyCFRUYEOTYRIHTG-UHFFFAOYSA-N
MW414.62 g/mol
LogP8.72
Rot. Bonds7

About 1-(difluoromethoxy)-3-methyl-2-propylbenzene;2,2-dimethylpropane;2-[(2-methylpropan-2-yl)oxy]pent-1-ene

1-(difluoromethoxy)-3-methyl-2-propylbenzene;2,2-dimethylpropane;2-[(2-methylpropan-2-yl)oxy]pent-1-ene (PubChem CID 171643818) has the molecular formula C25H44F2O2 and a molecular weight of 414.62 g/mol. Its IUPAC name is 1-(difluoromethoxy)-3-methyl-2-propylbenzene;2,2-dimethylpropane;2-[(2-methylpropan-2-yl)oxy]pent-1-ene.

Molecular Properties

Compound Name1-(difluoromethoxy)-3-methyl-2-propylbenzene;2,2-dimethylpropane;2-[(2-methylpropan-2-yl)oxy]pent-1-ene
PubChem CID171643818
Molecular FormulaC25H44F2O2
Molecular Weight414.62 g/mol
Exact Mass414.33
IUPAC Name1-(difluoromethoxy)-3-methyl-2-propylbenzene;2,2-dimethylpropane;2-[(2-methylpropan-2-yl)oxy]pent-1-ene
SMILESC=C(CCC)OC(C)(C)C.CC(C)(C)C.CCCc1c(C)cccc1OC(F)F
InChIInChI=1S/C11H14F2O.C9H18O.C5H12/c1-3-5-9-8(2)6-4-7-10(9)14-11(12)13;1-6-7-8(2)10-9(3,4)5;1-5(2,3)4/h4,6-7,11H,3,5H2,1-2H3;2,6-7H2,1,3-5H3;1-4H3
InChIKeyCFRUYEOTYRIHTG-UHFFFAOYSA-N
XLogP8.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.62
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(difluoromethoxy)-2-ethyl-3-methylbenzene
CID 118269125
1-[2-(difluoromethoxy)-6-methylphenyl]propan-2-one
CID 118835704
2-butyl-1-(2-butyl-3-methylphenoxy)-3-methylbenzene
CID 175265756
ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134641337
3-[2-(difluoromethoxy)-6-methylphenyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea
CID 111790691
2-[2-(difluoromethoxy)phenyl]-1,3-dimethylbenzene
CID 151061360
1,3-bis(difluoromethoxy)-2-methylbenzene;ethane
CID 145191188
tert-butyl 4-(difluoromethoxy)indole-1-carboxylate
CID 133063423
methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate
CID 134634458
tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111714434
1,5-bis(difluoromethoxy)naphthalene
CID 166641341
2-(3-chloropropyl)-1-(difluoromethoxy)-3-(trifluoromethyl)benzene
CID 118819842

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-3-methyl-2-propylbenzene;2,2-dimethylpropane;2-[(2-methylpropan-2-yl)oxy]pent-1-ene?
The IUPAC name of 1-(difluoromethoxy)-3-methyl-2-propylbenzene;2,2-dimethylpropane;2-[(2-methylpropan-2-yl)oxy]pent-1-ene (CID 171643818) is 1-(difluoromethoxy)-3-methyl-2-propylbenzene;2,2-dimethylpropane;2-[(2-methylpropan-2-yl)oxy]pent-1-ene.
What is the SMILES notation for 1-(difluoromethoxy)-3-methyl-2-propylbenzene;2,2-dimethylpropane;2-[(2-methylpropan-2-yl)oxy]pent-1-ene?
The canonical SMILES for 1-(difluoromethoxy)-3-methyl-2-propylbenzene;2,2-dimethylpropane;2-[(2-methylpropan-2-yl)oxy]pent-1-ene is C=C(CCC)OC(C)(C)C.CC(C)(C)C.CCCc1c(C)cccc1OC(F)F.
What is the InChIKey of 1-(difluoromethoxy)-3-methyl-2-propylbenzene;2,2-dimethylpropane;2-[(2-methylpropan-2-yl)oxy]pent-1-ene?
The InChIKey is CFRUYEOTYRIHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F2O.C9H18O.C5H12/c1-3-5-9-8(2)6-4-7-10(9)14-11(12)13;1-6-7-8(2)10-9(3,4)5;1-5(2,3)4/h4,6-7,11H,3,5H2,1-2H3;2,6-7H2,1,3-5H3;1-4H3.
What are the key properties of 1-(difluoromethoxy)-3-methyl-2-propylbenzene;2,2-dimethylpropane;2-[(2-methylpropan-2-yl)oxy]pent-1-ene?
1-(difluoromethoxy)-3-methyl-2-propylbenzene;2,2-dimethylpropane;2-[(2-methylpropan-2-yl)oxy]pent-1-ene has a molecular weight of 414.62 g/mol, XLogP of 8.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-3-methyl-2-propylbenzene;2,2-dimethylpropane;2-[(2-methylpropan-2-yl)oxy]pent-1-ene is sourced from PubChem (CID 171643818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).