3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one

C13H13F3O2 — CID 115781206

IUPAC3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
SMILESC=C(CC)CC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H13F3O2/c1-3-9(2)8-12(17)10-4-6-11(7-5-10)18-13(14,15)16/h4-7H,2-3,8H2,1H3
InChIKeyGEGXJMGJRQNPLR-UHFFFAOYSA-N
MW258.24 g/mol
LogP4.12
Rot. Bonds5

About 3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one

3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one (PubChem CID 115781206) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one.

Molecular Properties

Compound Name3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
PubChem CID115781206
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one
SMILESC=C(CC)CC(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H13F3O2/c1-3-9(2)8-12(17)10-4-6-11(7-5-10)18-13(14,15)16/h4-7H,2-3,8H2,1H3
InChIKeyGEGXJMGJRQNPLR-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-3-methylidenepentan-1-one
CID 66044562
CID 175394563
CID 175394563
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1-[4-(trifluoromethoxy)phenyl]nonan-1-one
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CID 144580536
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CID 70481934
2,2-difluoro-2-(4-propanoylphenoxy)acetohydrazide
CID 63575837
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-4-(trifluoromethoxy)benzamide
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1-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-1-one
CID 67889873
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CID 114965085

Frequently Asked Questions

What is the IUPAC name of 3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one?
The IUPAC name of 3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one (CID 115781206) is 3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one.
What is the SMILES notation for 3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one?
The canonical SMILES for 3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one is C=C(CC)CC(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one?
The InChIKey is GEGXJMGJRQNPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2/c1-3-9(2)8-12(17)10-4-6-11(7-5-10)18-13(14,15)16/h4-7H,2-3,8H2,1H3.
What are the key properties of 3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one?
3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one has a molecular weight of 258.24 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-1-[4-(trifluoromethoxy)phenyl]pentan-1-one is sourced from PubChem (CID 115781206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).