1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one

C13H15F3O2 — CID 113229487

IUPAC1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCc1ccccc1CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C13H15F3O2/c1-10-4-2-3-5-11(10)8-12(17)6-7-18-9-13(14,15)16/h2-5H,6-9H2,1H3
InChIKeyJXLAJYFJWRDHGM-UHFFFAOYSA-N
MW260.25 g/mol
LogP3.08
Rot. Bonds6

About 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one

1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one (PubChem CID 113229487) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one.

Molecular Properties

Compound Name1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
PubChem CID113229487
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
SMILESCc1ccccc1CC(=O)CCOCC(F)(F)F
InChIInChI=1S/C13H15F3O2/c1-10-4-2-3-5-11(10)8-12(17)6-7-18-9-13(14,15)16/h2-5H,6-9H2,1H3
InChIKeyJXLAJYFJWRDHGM-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-1-(2-methylphenyl)butan-2-one
CID 55096223
1-(2-amino-3-pyridinyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146771
1-(2-methoxy-5-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146844
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-ol
CID 55095136
1-(2-methylphenyl)-3-(2,2,3,3-tetrafluoropropoxy)propan-2-one
CID 103473795
N-methyl-N-[(2-methylphenyl)methyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 86829390
1-(5-bromo-2-methoxyphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146880
1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146759
1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146757
5-methyl-1-(2-methylphenyl)hex-5-en-2-one
CID 114473510
1-(2-methylphenyl)heptan-2-one
CID 61055450
N-[2-(methylaminomethyl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 103805508

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The IUPAC name of 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one (CID 113229487) is 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one.
What is the SMILES notation for 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The canonical SMILES for 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one is Cc1ccccc1CC(=O)CCOCC(F)(F)F.
What is the InChIKey of 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
The InChIKey is JXLAJYFJWRDHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-10-4-2-3-5-11(10)8-12(17)6-7-18-9-13(14,15)16/h2-5H,6-9H2,1H3.
What are the key properties of 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one?
1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one has a molecular weight of 260.25 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one is sourced from PubChem (CID 113229487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).