1-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropane

C9H13F3 — CID 70564307

IUPAC1-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropane
SMILESC=C(C(C)C)C1(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3/c1-6(2)7(3)8(4-5-8)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyVVBIFQVIYYMIMZ-UHFFFAOYSA-N
MW178.20 g/mol
LogP3.54
Rot. Bonds2

About 1-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropane

1-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropane (PubChem CID 70564307) has the molecular formula C9H13F3 and a molecular weight of 178.20 g/mol. Its IUPAC name is 1-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropane.

Molecular Properties

Compound Name1-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropane
PubChem CID70564307
Molecular FormulaC9H13F3
Molecular Weight178.20 g/mol
Exact Mass178.10
IUPAC Name1-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropane
SMILESC=C(C(C)C)C1(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3/c1-6(2)7(3)8(4-5-8)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyVVBIFQVIYYMIMZ-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropane?
The IUPAC name of 1-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropane (CID 70564307) is 1-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropane.
What is the SMILES notation for 1-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropane?
The canonical SMILES for 1-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropane is C=C(C(C)C)C1(C(F)(F)F)CC1.
What is the InChIKey of 1-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropane?
The InChIKey is VVBIFQVIYYMIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3/c1-6(2)7(3)8(4-5-8)9(10,11)12/h6H,3-5H2,1-2H3.
What are the key properties of 1-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropane?
1-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropane has a molecular weight of 178.20 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-1-en-2-yl)-1-(trifluoromethyl)cyclopropane is sourced from PubChem (CID 70564307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).