1-(3-methylbut-3-enyl)-1-(trifluoromethyl)cyclopropane

C9H13F3 — CID 139296368

IUPAC1-(3-methylbut-3-enyl)-1-(trifluoromethyl)cyclopropane
SMILESC=C(C)CCC1(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3/c1-7(2)3-4-8(5-6-8)9(10,11)12/h1,3-6H2,2H3
InChIKeyNCINULQTLXOKIC-UHFFFAOYSA-N
MW178.20 g/mol
LogP3.69
Rot. Bonds3

About 1-(3-methylbut-3-enyl)-1-(trifluoromethyl)cyclopropane

1-(3-methylbut-3-enyl)-1-(trifluoromethyl)cyclopropane (PubChem CID 139296368) has the molecular formula C9H13F3 and a molecular weight of 178.20 g/mol. Its IUPAC name is 1-(3-methylbut-3-enyl)-1-(trifluoromethyl)cyclopropane.

Molecular Properties

Compound Name1-(3-methylbut-3-enyl)-1-(trifluoromethyl)cyclopropane
PubChem CID139296368
Molecular FormulaC9H13F3
Molecular Weight178.20 g/mol
Exact Mass178.10
IUPAC Name1-(3-methylbut-3-enyl)-1-(trifluoromethyl)cyclopropane
SMILESC=C(C)CCC1(C(F)(F)F)CC1
InChIInChI=1S/C9H13F3/c1-7(2)3-4-8(5-6-8)9(10,11)12/h1,3-6H2,2H3
InChIKeyNCINULQTLXOKIC-UHFFFAOYSA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.20
LogP ≤ 53.69
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-3-enyl)-1-(trifluoromethyl)cyclopropane?
The IUPAC name of 1-(3-methylbut-3-enyl)-1-(trifluoromethyl)cyclopropane (CID 139296368) is 1-(3-methylbut-3-enyl)-1-(trifluoromethyl)cyclopropane.
What is the SMILES notation for 1-(3-methylbut-3-enyl)-1-(trifluoromethyl)cyclopropane?
The canonical SMILES for 1-(3-methylbut-3-enyl)-1-(trifluoromethyl)cyclopropane is C=C(C)CCC1(C(F)(F)F)CC1.
What is the InChIKey of 1-(3-methylbut-3-enyl)-1-(trifluoromethyl)cyclopropane?
The InChIKey is NCINULQTLXOKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3/c1-7(2)3-4-8(5-6-8)9(10,11)12/h1,3-6H2,2H3.
What are the key properties of 1-(3-methylbut-3-enyl)-1-(trifluoromethyl)cyclopropane?
1-(3-methylbut-3-enyl)-1-(trifluoromethyl)cyclopropane has a molecular weight of 178.20 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-3-enyl)-1-(trifluoromethyl)cyclopropane is sourced from PubChem (CID 139296368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).