2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one

C18H13F7O2 — CID 146005146

IUPAC2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one
SMILESCc1cc(OCc2ccccc2)ccc1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H13F7O2/c1-11-9-13(27-10-12-5-3-2-4-6-12)7-8-14(11)15(26)16(19,20)17(21,22)18(23,24)25/h2-9H,10H2,1H3
InChIKeyGTSIFERZETUIJR-UHFFFAOYSA-N
MW394.29 g/mol
LogP5.59
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one

2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one (PubChem CID 146005146) has the molecular formula C18H13F7O2 and a molecular weight of 394.29 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one
PubChem CID146005146
Molecular FormulaC18H13F7O2
Molecular Weight394.29 g/mol
Exact Mass394.08
IUPAC Name2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one
SMILESCc1cc(OCc2ccccc2)ccc1C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H13F7O2/c1-11-9-13(27-10-12-5-3-2-4-6-12)7-8-14(11)15(26)16(19,20)17(21,22)18(23,24)25/h2-9H,10H2,1H3
InChIKeyGTSIFERZETUIJR-UHFFFAOYSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.29
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one with MolForge

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Related Compounds

methyl 2-methyl-4-phenylmethoxybenzoate
CID 21194710
methyl 2-methyl-4-phenylmethoxybenzoate;2-methyl-4-phenylmethoxybenzoic acid
CID 159295589
3-methyl-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one
CID 146005137
cyclopropyl-(2-methyl-4-phenylmethoxyphenyl)methanone
CID 82553608
4-phenylmethoxy-2-(trifluoromethyl)benzoic acid;hydrochloride
CID 67852873
N'-hydroxy-2-methyl-4-phenylmethoxybenzenecarboximidamide
CID 81278044
ethane;4-phenylmethoxyphthalic acid
CID 90802135
2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-one
CID 14125672
tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
1-(2-methyl-4-phenylmethoxyphenyl)-2-thiophen-2-ylethanone
CID 146005163
ethane;2-(2-methoxy-2-oxoethyl)-4-phenylmethoxybenzoic acid
CID 90976255
methane;1-(2-methyl-4-phenylmethoxyphenyl)-2-(4-phenylmethoxyanilino)propan-1-one
CID 143735072

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one (CID 146005146) is 2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one is Cc1cc(OCc2ccccc2)ccc1C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one?
The InChIKey is GTSIFERZETUIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F7O2/c1-11-9-13(27-10-12-5-3-2-4-6-12)7-8-14(11)15(26)16(19,20)17(21,22)18(23,24)25/h2-9H,10H2,1H3.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one?
2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one has a molecular weight of 394.29 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-1-(2-methyl-4-phenylmethoxyphenyl)butan-1-one is sourced from PubChem (CID 146005146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).