2-methyl-1-[1-(trifluoromethyl)cyclopropyl]prop-2-en-1-one

C8H9F3O — CID 90867347

IUPAC2-methyl-1-[1-(trifluoromethyl)cyclopropyl]prop-2-en-1-one
SMILESC=C(C)C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C8H9F3O/c1-5(2)6(12)7(3-4-7)8(9,10)11/h1,3-4H2,2H3
InChIKeyFOQVGZUDOJOPOE-UHFFFAOYSA-N
MW178.15 g/mol
LogP2.47
Rot. Bonds2

About 2-methyl-1-[1-(trifluoromethyl)cyclopropyl]prop-2-en-1-one

2-methyl-1-[1-(trifluoromethyl)cyclopropyl]prop-2-en-1-one (PubChem CID 90867347) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is 2-methyl-1-[1-(trifluoromethyl)cyclopropyl]prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-[1-(trifluoromethyl)cyclopropyl]prop-2-en-1-one
PubChem CID90867347
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name2-methyl-1-[1-(trifluoromethyl)cyclopropyl]prop-2-en-1-one
SMILESC=C(C)C(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C8H9F3O/c1-5(2)6(12)7(3-4-7)8(9,10)11/h1,3-4H2,2H3
InChIKeyFOQVGZUDOJOPOE-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(trifluoromethyl)cyclopropyl]prop-2-en-1-one?
The IUPAC name of 2-methyl-1-[1-(trifluoromethyl)cyclopropyl]prop-2-en-1-one (CID 90867347) is 2-methyl-1-[1-(trifluoromethyl)cyclopropyl]prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-[1-(trifluoromethyl)cyclopropyl]prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-[1-(trifluoromethyl)cyclopropyl]prop-2-en-1-one is C=C(C)C(=O)C1(C(F)(F)F)CC1.
What is the InChIKey of 2-methyl-1-[1-(trifluoromethyl)cyclopropyl]prop-2-en-1-one?
The InChIKey is FOQVGZUDOJOPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O/c1-5(2)6(12)7(3-4-7)8(9,10)11/h1,3-4H2,2H3.
What are the key properties of 2-methyl-1-[1-(trifluoromethyl)cyclopropyl]prop-2-en-1-one?
2-methyl-1-[1-(trifluoromethyl)cyclopropyl]prop-2-en-1-one has a molecular weight of 178.15 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(trifluoromethyl)cyclopropyl]prop-2-en-1-one is sourced from PubChem (CID 90867347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).