1-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene

C18H22F4O — CID 141134637

IUPAC1-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene
SMILESCOCc1c(F)c(F)c(CC2C(C=C(C)C)C2(C)C)c(F)c1F
InChIInChI=1S/C18H22F4O/c1-9(2)6-12-13(18(12,3)4)7-10-14(19)16(21)11(8-23-5)17(22)15(10)20/h6,12-13H,7-8H2,1-5H3
InChIKeyJBQPJKXEKBCHML-UHFFFAOYSA-N
MW330.37 g/mol
LogP5.17
Rot. Bonds5

About 1-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene

1-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene (PubChem CID 141134637) has the molecular formula C18H22F4O and a molecular weight of 330.37 g/mol. Its IUPAC name is 1-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene.

Molecular Properties

Compound Name1-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene
PubChem CID141134637
Molecular FormulaC18H22F4O
Molecular Weight330.37 g/mol
Exact Mass330.16
IUPAC Name1-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene
SMILESCOCc1c(F)c(F)c(CC2C(C=C(C)C)C2(C)C)c(F)c1F
InChIInChI=1S/C18H22F4O/c1-9(2)6-12-13(18(12,3)4)7-10-14(19)16(21)11(8-23-5)17(22)15(10)20/h6,12-13H,7-8H2,1-5H3
InChIKeyJBQPJKXEKBCHML-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.37
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene?
The IUPAC name of 1-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene (CID 141134637) is 1-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene.
What is the SMILES notation for 1-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene?
The canonical SMILES for 1-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene is COCc1c(F)c(F)c(CC2C(C=C(C)C)C2(C)C)c(F)c1F.
What is the InChIKey of 1-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene?
The InChIKey is JBQPJKXEKBCHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4O/c1-9(2)6-12-13(18(12,3)4)7-10-14(19)16(21)11(8-23-5)17(22)15(10)20/h6,12-13H,7-8H2,1-5H3.
What are the key properties of 1-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene?
1-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene has a molecular weight of 330.37 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl]-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene is sourced from PubChem (CID 141134637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).