1-[4-(3-ethylphenyl)-2,6-difluorophenyl]-2-methylpropan-1-one

C18H18F2O — CID 176576555

IUPAC1-[4-(3-ethylphenyl)-2,6-difluorophenyl]-2-methylpropan-1-one
SMILESCCc1cccc(-c2cc(F)c(C(=O)C(C)C)c(F)c2)c1
InChIInChI=1S/C18H18F2O/c1-4-12-6-5-7-13(8-12)14-9-15(19)17(16(20)10-14)18(21)11(2)3/h5-11H,4H2,1-3H3
InChIKeyMSQPKAJMXFLZGA-UHFFFAOYSA-N
MW288.34 g/mol
LogP5.03
Rot. Bonds4

About 1-[4-(3-ethylphenyl)-2,6-difluorophenyl]-2-methylpropan-1-one

1-[4-(3-ethylphenyl)-2,6-difluorophenyl]-2-methylpropan-1-one (PubChem CID 176576555) has the molecular formula C18H18F2O and a molecular weight of 288.34 g/mol. Its IUPAC name is 1-[4-(3-ethylphenyl)-2,6-difluorophenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(3-ethylphenyl)-2,6-difluorophenyl]-2-methylpropan-1-one
PubChem CID176576555
Molecular FormulaC18H18F2O
Molecular Weight288.34 g/mol
Exact Mass288.13
IUPAC Name1-[4-(3-ethylphenyl)-2,6-difluorophenyl]-2-methylpropan-1-one
SMILESCCc1cccc(-c2cc(F)c(C(=O)C(C)C)c(F)c2)c1
InChIInChI=1S/C18H18F2O/c1-4-12-6-5-7-13(8-12)14-9-15(19)17(16(20)10-14)18(21)11(2)3/h5-11H,4H2,1-3H3
InChIKeyMSQPKAJMXFLZGA-UHFFFAOYSA-N
XLogP5.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.34
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(3-ethyl-2-fluorophenyl)-2,6-difluorophenyl]-2-methylpropan-1-one
CID 176577739
tert-butyl N-[5-(3-ethylphenyl)-3-fluoro-2-(2-methylbutanoyl)phenyl]carbamate;molecular hydrogen
CID 176577937
2-[3-(3-ethylphenyl)phenyl]propanoic acid
CID 176514342
[4-(3-ethylphenyl)-2,6-difluorophenyl] thiocyanate
CID 146341320
1-ethyl-3-(3-ethylphenyl)benzene;methanediamine
CID 134305122
1-ethyl-3-phenylbenzene;propane
CID 145466525
4-(3-ethylphenyl)benzamide
CID 54454087
2-[3-(4-ethylphenyl)phenyl]acetic acid
CID 1393629
3-(3-ethylphenyl)-N,N-dimethylbenzamide
CID 20651355
4-(3-ethylphenyl)-3-fluorophenol
CID 83130273
1,4-diethyl-2-(3-ethylphenyl)benzene
CID 102240202
[3-(3,4,5-trifluorophenyl)phenyl]methanol
CID 172650671

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-ethylphenyl)-2,6-difluorophenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(3-ethylphenyl)-2,6-difluorophenyl]-2-methylpropan-1-one (CID 176576555) is 1-[4-(3-ethylphenyl)-2,6-difluorophenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(3-ethylphenyl)-2,6-difluorophenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(3-ethylphenyl)-2,6-difluorophenyl]-2-methylpropan-1-one is CCc1cccc(-c2cc(F)c(C(=O)C(C)C)c(F)c2)c1.
What is the InChIKey of 1-[4-(3-ethylphenyl)-2,6-difluorophenyl]-2-methylpropan-1-one?
The InChIKey is MSQPKAJMXFLZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2O/c1-4-12-6-5-7-13(8-12)14-9-15(19)17(16(20)10-14)18(21)11(2)3/h5-11H,4H2,1-3H3.
What are the key properties of 1-[4-(3-ethylphenyl)-2,6-difluorophenyl]-2-methylpropan-1-one?
1-[4-(3-ethylphenyl)-2,6-difluorophenyl]-2-methylpropan-1-one has a molecular weight of 288.34 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-ethylphenyl)-2,6-difluorophenyl]-2-methylpropan-1-one is sourced from PubChem (CID 176576555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).