1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-methoxy-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile

C74H102F5NO8S — CID 161165894

IUPAC1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-methoxy-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C(C)C)cc1C#N.CC(C)c1ccc(C2(O)CCC2)cc1.CC(C)c1ccc(OC(C)(F)F)cc1.CC(C)c1ccc(S(=O)(=O)C(C)F)cc1.COc1cc(C(C)C)ccc1OC(C)(C)C.COc1ccc(C(C)C)cc1C(C)(F)F
InChIInChI=1S/C14H22O2.C13H17NO.C13H18O.C12H16F2O.C11H14F2O.C11H15FO2S/c1-10(2)11-7-8-12(13(9-11)15-6)16-14(3,4)5;1-9(2)11-5-6-13(15-10(3)4)12(7-11)8-14;1-10(2)11-4-6-12(7-5-11)13(14)8-3-9-13;1-8(2)9-5-6-11(15-4)10(7-9)12(3,13)14;1-8(2)9-4-6-10(7-5-9)14-11(3,12)13;1-8(2)10-4-6-11(7-5-10)15(13,14)9(3)12/h7-10H,1-6H3;5-7,9-10H,1-4H3;4-7,10,14H,3,8-9H2,1-2H3;5-8H,1-4H3;4-8H,1-3H3;4-9H,1-3H3
InChIKeyUQNLPMWAOSOEED-UHFFFAOYSA-N
MW1260.69 g/mol
LogP21.28
Rot. Bonds17

About 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-methoxy-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile

1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-methoxy-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile (PubChem CID 161165894) has the molecular formula C74H102F5NO8S and a molecular weight of 1260.69 g/mol. Its IUPAC name is 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-methoxy-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-methoxy-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile
PubChem CID161165894
Molecular FormulaC74H102F5NO8S
Molecular Weight1260.69 g/mol
Exact Mass1259.72
IUPAC Name1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-methoxy-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(C(C)C)cc1C#N.CC(C)c1ccc(C2(O)CCC2)cc1.CC(C)c1ccc(OC(C)(F)F)cc1.CC(C)c1ccc(S(=O)(=O)C(C)F)cc1.COc1cc(C(C)C)ccc1OC(C)(C)C.COc1ccc(C(C)C)cc1C(C)(F)F
InChIInChI=1S/C14H22O2.C13H17NO.C13H18O.C12H16F2O.C11H14F2O.C11H15FO2S/c1-10(2)11-7-8-12(13(9-11)15-6)16-14(3,4)5;1-9(2)11-5-6-13(15-10(3)4)12(7-11)8-14;1-10(2)11-4-6-12(7-5-11)13(14)8-3-9-13;1-8(2)9-5-6-11(15-4)10(7-9)12(3,13)14;1-8(2)9-4-6-10(7-5-9)14-11(3,12)13;1-8(2)10-4-6-11(7-5-10)15(13,14)9(3)12/h7-10H,1-6H3;5-7,9-10H,1-4H3;4-7,10,14H,3,8-9H2,1-2H3;5-8H,1-4H3;4-8H,1-3H3;4-9H,1-3H3
InChIKeyUQNLPMWAOSOEED-UHFFFAOYSA-N
XLogP21.28
TPSA124.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001260.69
LogP ≤ 521.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-methoxy-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-methoxy-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile?
The IUPAC name of 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-methoxy-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile (CID 161165894) is 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-methoxy-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-methoxy-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-methoxy-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(C(C)C)cc1C#N.CC(C)c1ccc(C2(O)CCC2)cc1.CC(C)c1ccc(OC(C)(F)F)cc1.CC(C)c1ccc(S(=O)(=O)C(C)F)cc1.COc1cc(C(C)C)ccc1OC(C)(C)C.COc1ccc(C(C)C)cc1C(C)(F)F.
What is the InChIKey of 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-methoxy-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile?
The InChIKey is UQNLPMWAOSOEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.C13H17NO.C13H18O.C12H16F2O.C11H14F2O.C11H15FO2S/c1-10(2)11-7-8-12(13(9-11)15-6)16-14(3,4)5;1-9(2)11-5-6-13(15-10(3)4)12(7-11)8-14;1-10(2)11-4-6-12(7-5-11)13(14)8-3-9-13;1-8(2)9-5-6-11(15-4)10(7-9)12(3,13)14;1-8(2)9-4-6-10(7-5-9)14-11(3,12)13;1-8(2)10-4-6-11(7-5-10)15(13,14)9(3)12/h7-10H,1-6H3;5-7,9-10H,1-4H3;4-7,10,14H,3,8-9H2,1-2H3;5-8H,1-4H3;4-8H,1-3H3;4-9H,1-3H3.
What are the key properties of 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-methoxy-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile?
1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-methoxy-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile has a molecular weight of 1260.69 g/mol, XLogP of 21.28, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluoroethoxy)-4-propan-2-ylbenzene;2-(1,1-difluoroethyl)-1-methoxy-4-propan-2-ylbenzene;1-(1-fluoroethylsulfonyl)-4-propan-2-ylbenzene;2-methoxy-1-[(2-methylpropan-2-yl)oxy]-4-propan-2-ylbenzene;1-(4-propan-2-ylphenyl)cyclobutan-1-ol;5-propan-2-yl-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 161165894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).