4-(3-bromo-2-fluorophenoxy)-2-fluoro-1-(4-fluorophenyl)butan-1-one;ethane

C20H24BrF3O2 — CID 176959818

IUPAC4-(3-bromo-2-fluorophenoxy)-2-fluoro-1-(4-fluorophenyl)butan-1-one;ethane
SMILESCC.CC.O=C(c1ccc(F)cc1)C(F)CCOc1cccc(Br)c1F
InChIInChI=1S/C16H12BrF3O2.2C2H6/c17-12-2-1-3-14(15(12)20)22-9-8-13(19)16(21)10-4-6-11(18)7-5-10;2*1-2/h1-7,13H,8-9H2;2*1-2H3
InChIKeyZSBWQKSTKCDFNW-UHFFFAOYSA-N
MW433.31 g/mol
LogP6.77
Rot. Bonds6

About 4-(3-bromo-2-fluorophenoxy)-2-fluoro-1-(4-fluorophenyl)butan-1-one;ethane

4-(3-bromo-2-fluorophenoxy)-2-fluoro-1-(4-fluorophenyl)butan-1-one;ethane (PubChem CID 176959818) has the molecular formula C20H24BrF3O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is 4-(3-bromo-2-fluorophenoxy)-2-fluoro-1-(4-fluorophenyl)butan-1-one;ethane.

Molecular Properties

Compound Name4-(3-bromo-2-fluorophenoxy)-2-fluoro-1-(4-fluorophenyl)butan-1-one;ethane
PubChem CID176959818
Molecular FormulaC20H24BrF3O2
Molecular Weight433.31 g/mol
Exact Mass432.09
IUPAC Name4-(3-bromo-2-fluorophenoxy)-2-fluoro-1-(4-fluorophenyl)butan-1-one;ethane
SMILESCC.CC.O=C(c1ccc(F)cc1)C(F)CCOc1cccc(Br)c1F
InChIInChI=1S/C16H12BrF3O2.2C2H6/c17-12-2-1-3-14(15(12)20)22-9-8-13(19)16(21)10-4-6-11(18)7-5-10;2*1-2/h1-7,13H,8-9H2;2*1-2H3
InChIKeyZSBWQKSTKCDFNW-UHFFFAOYSA-N
XLogP6.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-bromo-2-fluorophenoxy)-2-fluoro-N-methylbutanamide
CID 176959820
1-bromo-3-[2-(2,2-difluoroethoxy)ethoxy]-2-fluorobenzene
CID 167882295
(4S)-5-(3-bromo-2-fluorophenoxy)-4-methylpentanamide
CID 167539497
2-(3-bromo-2-fluorophenoxy)ethanamine;hydrochloride
CID 170912674
2-(2-bromophenoxy)-1-(4-fluorophenyl)ethanone
CID 10638587
2-(2-bromophenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one
CID 43232305
ethyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate
CID 107660550
methyl 2-amino-4-(2-fluoro-3-methylphenoxy)butanoate
CID 107660515
4-bromo-3-(3,3-difluoropropoxy)benzoic acid
CID 59581728
CID 123325049
CID 123325049
(3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone
CID 106647389
(3-bromo-2-fluorophenyl)-(4-propoxyphenyl)methanone
CID 107957126

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-2-fluorophenoxy)-2-fluoro-1-(4-fluorophenyl)butan-1-one;ethane?
The IUPAC name of 4-(3-bromo-2-fluorophenoxy)-2-fluoro-1-(4-fluorophenyl)butan-1-one;ethane (CID 176959818) is 4-(3-bromo-2-fluorophenoxy)-2-fluoro-1-(4-fluorophenyl)butan-1-one;ethane.
What is the SMILES notation for 4-(3-bromo-2-fluorophenoxy)-2-fluoro-1-(4-fluorophenyl)butan-1-one;ethane?
The canonical SMILES for 4-(3-bromo-2-fluorophenoxy)-2-fluoro-1-(4-fluorophenyl)butan-1-one;ethane is CC.CC.O=C(c1ccc(F)cc1)C(F)CCOc1cccc(Br)c1F.
What is the InChIKey of 4-(3-bromo-2-fluorophenoxy)-2-fluoro-1-(4-fluorophenyl)butan-1-one;ethane?
The InChIKey is ZSBWQKSTKCDFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3O2.2C2H6/c17-12-2-1-3-14(15(12)20)22-9-8-13(19)16(21)10-4-6-11(18)7-5-10;2*1-2/h1-7,13H,8-9H2;2*1-2H3.
What are the key properties of 4-(3-bromo-2-fluorophenoxy)-2-fluoro-1-(4-fluorophenyl)butan-1-one;ethane?
4-(3-bromo-2-fluorophenoxy)-2-fluoro-1-(4-fluorophenyl)butan-1-one;ethane has a molecular weight of 433.31 g/mol, XLogP of 6.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-2-fluorophenoxy)-2-fluoro-1-(4-fluorophenyl)butan-1-one;ethane is sourced from PubChem (CID 176959818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).