1-[2,6-bis(trifluoromethyl)phenyl]-3-phosphanylpropan-1-one

C11H9F6OP — CID 87923743

IUPAC1-[2,6-bis(trifluoromethyl)phenyl]-3-phosphanylpropan-1-one
SMILESO=C(CCP)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C11H9F6OP/c12-10(13,14)6-2-1-3-7(11(15,16)17)9(6)8(18)4-5-19/h1-3H,4-5,19H2
InChIKeySIQBTYLZVYHYJQ-UHFFFAOYSA-N
MW302.15 g/mol
LogP4.17
Rot. Bonds3

About 1-[2,6-bis(trifluoromethyl)phenyl]-3-phosphanylpropan-1-one

1-[2,6-bis(trifluoromethyl)phenyl]-3-phosphanylpropan-1-one (PubChem CID 87923743) has the molecular formula C11H9F6OP and a molecular weight of 302.15 g/mol. Its IUPAC name is 1-[2,6-bis(trifluoromethyl)phenyl]-3-phosphanylpropan-1-one.

Molecular Properties

Compound Name1-[2,6-bis(trifluoromethyl)phenyl]-3-phosphanylpropan-1-one
PubChem CID87923743
Molecular FormulaC11H9F6OP
Molecular Weight302.15 g/mol
Exact Mass302.03
IUPAC Name1-[2,6-bis(trifluoromethyl)phenyl]-3-phosphanylpropan-1-one
SMILESO=C(CCP)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C11H9F6OP/c12-10(13,14)6-2-1-3-7(11(15,16)17)9(6)8(18)4-5-19/h1-3H,4-5,19H2
InChIKeySIQBTYLZVYHYJQ-UHFFFAOYSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(trifluoromethyl)benzoate;copper(1+)
CID 118193497
2,6-bis(trifluoromethyl)benzoate
CID 6927052
1-[2-methoxy-6-(trifluoromethyl)phenyl]-2-(methylamino)ethanone
CID 117369605
2-amino-1-[2-bromo-6-(trifluoromethyl)phenyl]ethanone
CID 117452873
1-[2-ethyl-6-(trifluoromethyl)phenyl]ethanone
CID 149400336
2-(hydroxyamino)-1-[2-methyl-6-(trifluoromethyl)phenyl]ethanone
CID 163765835
1-[2-(difluoromethyl)-6-(trifluoromethyl)phenyl]propan-1-one
CID 134617274
2,6-bis(trichloromethyl)benzoic acid;2,6-bis(trifluoromethyl)benzoic acid
CID 159936045
1-[4-methyl-2-sulfanylidene-8-(trifluoromethyl)-1H-quinolin-3-yl]butan-1-one
CID 142037150
2-amino-6-(trifluoromethyl)benzoic acid;trihydrate
CID 44784805
methyl 2-ethyl-6-(trifluoromethyl)benzoate
CID 162602543
2-(hydrazinecarbonyl)-3-(trifluoromethyl)benzamide
CID 70608847

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(trifluoromethyl)phenyl]-3-phosphanylpropan-1-one?
The IUPAC name of 1-[2,6-bis(trifluoromethyl)phenyl]-3-phosphanylpropan-1-one (CID 87923743) is 1-[2,6-bis(trifluoromethyl)phenyl]-3-phosphanylpropan-1-one.
What is the SMILES notation for 1-[2,6-bis(trifluoromethyl)phenyl]-3-phosphanylpropan-1-one?
The canonical SMILES for 1-[2,6-bis(trifluoromethyl)phenyl]-3-phosphanylpropan-1-one is O=C(CCP)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of 1-[2,6-bis(trifluoromethyl)phenyl]-3-phosphanylpropan-1-one?
The InChIKey is SIQBTYLZVYHYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6OP/c12-10(13,14)6-2-1-3-7(11(15,16)17)9(6)8(18)4-5-19/h1-3H,4-5,19H2.
What are the key properties of 1-[2,6-bis(trifluoromethyl)phenyl]-3-phosphanylpropan-1-one?
1-[2,6-bis(trifluoromethyl)phenyl]-3-phosphanylpropan-1-one has a molecular weight of 302.15 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(trifluoromethyl)phenyl]-3-phosphanylpropan-1-one is sourced from PubChem (CID 87923743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).