1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3-methylphenyl)propan-2-one

C14H15F6O4P — CID 132517919

IUPAC1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3-methylphenyl)propan-2-one
SMILESCc1cccc(CC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F)c1
InChIInChI=1S/C14H15F6O4P/c1-10-3-2-4-11(5-10)6-12(21)7-25(22,23-8-13(15,16)17)24-9-14(18,19)20/h2-5H,6-9H2,1H3
InChIKeyOWFBSVNEEBLUCD-UHFFFAOYSA-N
MW392.23 g/mol
LogP4.46
Rot. Bonds8

About 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3-methylphenyl)propan-2-one

1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3-methylphenyl)propan-2-one (PubChem CID 132517919) has the molecular formula C14H15F6O4P and a molecular weight of 392.23 g/mol. Its IUPAC name is 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3-methylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3-methylphenyl)propan-2-one
PubChem CID132517919
Molecular FormulaC14H15F6O4P
Molecular Weight392.23 g/mol
Exact Mass392.06
IUPAC Name1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3-methylphenyl)propan-2-one
SMILESCc1cccc(CC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F)c1
InChIInChI=1S/C14H15F6O4P/c1-10-3-2-4-11(5-10)6-12(21)7-25(22,23-8-13(15,16)17)24-9-14(18,19)20/h2-5H,6-9H2,1H3
InChIKeyOWFBSVNEEBLUCD-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.23
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylphenyl)-3-(2,2,2-trifluoroethoxy)propan-2-one
CID 103213910
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
3-fluoro-3-methyl-1-(3-methylphenyl)butan-2-one
CID 130562184
ethoxy-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phosphinic acid
CID 87761081
2-(3-methylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]ethanone
CID 119101595
N-[4-[3-(3-methylphenyl)-2-oxopropyl]-2-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 161210544
1-azido-3-(3-methylphenyl)propan-2-one
CID 58498099
1-tert-butylsulfanyl-3-(3-methylphenyl)propan-2-one
CID 65133870
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
1-(4-bromophenyl)-3-(3-methylphenyl)propan-2-one
CID 60798384
5-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
CID 116571386
1-(3-methylphenyl)-3-phenylsulfanylpropan-2-one
CID 65141813

Frequently Asked Questions

What is the IUPAC name of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3-methylphenyl)propan-2-one?
The IUPAC name of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3-methylphenyl)propan-2-one (CID 132517919) is 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3-methylphenyl)propan-2-one.
What is the SMILES notation for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3-methylphenyl)propan-2-one?
The canonical SMILES for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3-methylphenyl)propan-2-one is Cc1cccc(CC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F)c1.
What is the InChIKey of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3-methylphenyl)propan-2-one?
The InChIKey is OWFBSVNEEBLUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F6O4P/c1-10-3-2-4-11(5-10)6-12(21)7-25(22,23-8-13(15,16)17)24-9-14(18,19)20/h2-5H,6-9H2,1H3.
What are the key properties of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3-methylphenyl)propan-2-one?
1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3-methylphenyl)propan-2-one has a molecular weight of 392.23 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]-3-(3-methylphenyl)propan-2-one is sourced from PubChem (CID 132517919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).