cumene;propan-2-ylcyclopropane;propan-2-yloxybenzene;1-propan-2-yl-1-(trifluoromethyl)cyclopropane

C31H47F3O — CID 167599935

IUPACcumene;propan-2-ylcyclopropane;propan-2-yloxybenzene;1-propan-2-yl-1-(trifluoromethyl)cyclopropane
SMILESCC(C)C1(C(F)(F)F)CC1.CC(C)C1CC1.CC(C)Oc1ccccc1.CC(C)c1ccccc1
InChIInChI=1S/C9H12O.C9H12.C7H11F3.C6H12/c1-8(2)10-9-6-4-3-5-7-9;1-8(2)9-6-4-3-5-7-9;1-5(2)6(3-4-6)7(8,9)10;1-5(2)6-3-4-6/h3-8H,1-2H3;3-8H,1-2H3;5H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyJOVISUYRBFOSGC-UHFFFAOYSA-N
MW492.71 g/mol
LogP10.32
Rot. Bonds5

About cumene;propan-2-ylcyclopropane;propan-2-yloxybenzene;1-propan-2-yl-1-(trifluoromethyl)cyclopropane

cumene;propan-2-ylcyclopropane;propan-2-yloxybenzene;1-propan-2-yl-1-(trifluoromethyl)cyclopropane (PubChem CID 167599935) has the molecular formula C31H47F3O and a molecular weight of 492.71 g/mol. Its IUPAC name is cumene;propan-2-ylcyclopropane;propan-2-yloxybenzene;1-propan-2-yl-1-(trifluoromethyl)cyclopropane.

Molecular Properties

Compound Namecumene;propan-2-ylcyclopropane;propan-2-yloxybenzene;1-propan-2-yl-1-(trifluoromethyl)cyclopropane
PubChem CID167599935
Molecular FormulaC31H47F3O
Molecular Weight492.71 g/mol
Exact Mass492.36
IUPAC Namecumene;propan-2-ylcyclopropane;propan-2-yloxybenzene;1-propan-2-yl-1-(trifluoromethyl)cyclopropane
SMILESCC(C)C1(C(F)(F)F)CC1.CC(C)C1CC1.CC(C)Oc1ccccc1.CC(C)c1ccccc1
InChIInChI=1S/C9H12O.C9H12.C7H11F3.C6H12/c1-8(2)10-9-6-4-3-5-7-9;1-8(2)9-6-4-3-5-7-9;1-5(2)6(3-4-6)7(8,9)10;1-5(2)6-3-4-6/h3-8H,1-2H3;3-8H,1-2H3;5H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3
InChIKeyJOVISUYRBFOSGC-UHFFFAOYSA-N
XLogP10.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.71
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of cumene;propan-2-ylcyclopropane;propan-2-yloxybenzene;1-propan-2-yl-1-(trifluoromethyl)cyclopropane?
The IUPAC name of cumene;propan-2-ylcyclopropane;propan-2-yloxybenzene;1-propan-2-yl-1-(trifluoromethyl)cyclopropane (CID 167599935) is cumene;propan-2-ylcyclopropane;propan-2-yloxybenzene;1-propan-2-yl-1-(trifluoromethyl)cyclopropane.
What is the SMILES notation for cumene;propan-2-ylcyclopropane;propan-2-yloxybenzene;1-propan-2-yl-1-(trifluoromethyl)cyclopropane?
The canonical SMILES for cumene;propan-2-ylcyclopropane;propan-2-yloxybenzene;1-propan-2-yl-1-(trifluoromethyl)cyclopropane is CC(C)C1(C(F)(F)F)CC1.CC(C)C1CC1.CC(C)Oc1ccccc1.CC(C)c1ccccc1.
What is the InChIKey of cumene;propan-2-ylcyclopropane;propan-2-yloxybenzene;1-propan-2-yl-1-(trifluoromethyl)cyclopropane?
The InChIKey is JOVISUYRBFOSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O.C9H12.C7H11F3.C6H12/c1-8(2)10-9-6-4-3-5-7-9;1-8(2)9-6-4-3-5-7-9;1-5(2)6(3-4-6)7(8,9)10;1-5(2)6-3-4-6/h3-8H,1-2H3;3-8H,1-2H3;5H,3-4H2,1-2H3;5-6H,3-4H2,1-2H3.
What are the key properties of cumene;propan-2-ylcyclopropane;propan-2-yloxybenzene;1-propan-2-yl-1-(trifluoromethyl)cyclopropane?
cumene;propan-2-ylcyclopropane;propan-2-yloxybenzene;1-propan-2-yl-1-(trifluoromethyl)cyclopropane has a molecular weight of 492.71 g/mol, XLogP of 10.32, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;propan-2-ylcyclopropane;propan-2-yloxybenzene;1-propan-2-yl-1-(trifluoromethyl)cyclopropane is sourced from PubChem (CID 167599935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).