1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one

C17H16BrFO2 — CID 115786586

IUPAC1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one
SMILESCOc1ccc(CCC(=O)Cc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C17H16BrFO2/c1-21-17-6-3-12(4-7-17)2-5-16(20)10-13-8-14(18)11-15(19)9-13/h3-4,6-9,11H,2,5,10H2,1H3
InChIKeyGCYQDPRKDAMUHM-UHFFFAOYSA-N
MW351.22 g/mol
LogP4.34
Rot. Bonds6

About 1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one

1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one (PubChem CID 115786586) has the molecular formula C17H16BrFO2 and a molecular weight of 351.22 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one
PubChem CID115786586
Molecular FormulaC17H16BrFO2
Molecular Weight351.22 g/mol
Exact Mass350.03
IUPAC Name1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one
SMILESCOc1ccc(CCC(=O)Cc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C17H16BrFO2/c1-21-17-6-3-12(4-7-17)2-5-16(20)10-13-8-14(18)11-15(19)9-13/h3-4,6-9,11H,2,5,10H2,1H3
InChIKeyGCYQDPRKDAMUHM-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-5-fluorophenyl)-1-(2-bromo-5-methoxyphenyl)ethanone
CID 105118266
1-(5-chloro-2-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one
CID 103052515
2-(3-bromo-5-fluorophenyl)-1-(2,4-dimethoxyphenyl)ethanone
CID 115786701
1-(3-bromo-5-fluorophenyl)-3-(3,4-difluorophenyl)propan-2-one
CID 115786755
1-(3-bromo-5-fluorophenyl)-3-(4-chlorophenyl)propan-2-one
CID 79702459
1-(3-bromo-5-fluorophenyl)-3-(4-methoxyphenyl)propan-1-ol
CID 66425822
N-[(3-bromo-5-fluorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 125498806
6-chloro-1-(4-methoxyphenyl)hexan-3-one
CID 66046584
3-(4-fluorophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 11586950
8-amino-1-(3-bromo-5-fluorophenyl)octan-2-one
CID 116551438
1-(4-methoxyphenyl)heptadecan-3-one
CID 91440727
1-(4-methoxyphenyl)nonan-3-one
CID 114966639

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one (CID 115786586) is 1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one is COc1ccc(CCC(=O)Cc2cc(F)cc(Br)c2)cc1.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one?
The InChIKey is GCYQDPRKDAMUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO2/c1-21-17-6-3-12(4-7-17)2-5-16(20)10-13-8-14(18)11-15(19)9-13/h3-4,6-9,11H,2,5,10H2,1H3.
What are the key properties of 1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one?
1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one has a molecular weight of 351.22 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)-4-(4-methoxyphenyl)butan-2-one is sourced from PubChem (CID 115786586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).