1-(3-ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

C12H9F7O — CID 146008234

IUPAC1-(3-ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESCCc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H9F7O/c1-2-7-4-3-5-8(6-7)9(20)10(13,14)11(15,16)12(17,18)19/h3-6H,2H2,1H3
InChIKeyWSMJHHIQPBDRNM-UHFFFAOYSA-N
MW302.19 g/mol
LogP4.26
Rot. Bonds4

About 1-(3-ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one

1-(3-ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (PubChem CID 146008234) has the molecular formula C12H9F7O and a molecular weight of 302.19 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
PubChem CID146008234
Molecular FormulaC12H9F7O
Molecular Weight302.19 g/mol
Exact Mass302.05
IUPAC Name1-(3-ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
SMILESCCc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H9F7O/c1-2-7-4-3-5-8(6-7)9(20)10(13,14)11(15,16)12(17,18)19/h3-6H,2H2,1H3
InChIKeyWSMJHHIQPBDRNM-UHFFFAOYSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 177324794
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CID 146006516
2,2,3,3,4,4,5,5,5-nonafluoro-1-(3-fluorophenyl)pentan-1-one
CID 146007001
2-ethoxy-1-(3-ethylphenyl)-2-methylpropan-1-one
CID 116710309
ethane;1-(3-ethylphenyl)propan-1-one
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chloro 3-ethylbenzoate
CID 142246460
3-ethyl-N-methylbenzamide
CID 59115297
sulfanyl 3-ethylbenzoate
CID 89208053
3-ethylbenzoic acid;isocyanic acid;hydrochloride
CID 173457186
3-(3-ethylphenyl)-3-oxopropanoic acid
CID 55267512
methyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate
CID 146011064
3-amino-1-(3-ethylphenyl)-2-methylbutan-1-one
CID 116612270

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The IUPAC name of 1-(3-ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one (CID 146008234) is 1-(3-ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one.
What is the SMILES notation for 1-(3-ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The canonical SMILES for 1-(3-ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is CCc1cccc(C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 1-(3-ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
The InChIKey is WSMJHHIQPBDRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F7O/c1-2-7-4-3-5-8(6-7)9(20)10(13,14)11(15,16)12(17,18)19/h3-6H,2H2,1H3.
What are the key properties of 1-(3-ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one?
1-(3-ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one has a molecular weight of 302.19 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2,2,3,3,4,4,4-heptafluorobutan-1-one is sourced from PubChem (CID 146008234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).