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

C17H16BrFO2 — CID 105090148

IUPAC1-(2-bromo-5-fluorophenyl)-4-(3-methylphenoxy)butan-2-one
SMILESCc1cccc(OCCC(=O)Cc2cc(F)ccc2Br)c1
InChIInChI=1S/C17H16BrFO2/c1-12-3-2-4-16(9-12)21-8-7-15(20)11-13-10-14(19)5-6-17(13)18/h2-6,9-10H,7-8,11H2,1H3
InChIKeyCBTVUOMLMCPPFQ-UHFFFAOYSA-N
MW351.22 g/mol
LogP4.48
Rot. Bonds6

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

1-(2-bromo-5-fluorophenyl)-4-(3-methylphenoxy)butan-2-one (PubChem CID 105090148) has the molecular formula C17H16BrFO2 and a molecular weight of 351.22 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-4-(3-methylphenoxy)butan-2-one.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-4-(3-methylphenoxy)butan-2-one
PubChem CID105090148
Molecular FormulaC17H16BrFO2
Molecular Weight351.22 g/mol
Exact Mass350.03
IUPAC Name1-(2-bromo-5-fluorophenyl)-4-(3-methylphenoxy)butan-2-one
SMILESCc1cccc(OCCC(=O)Cc2cc(F)ccc2Br)c1
InChIInChI=1S/C17H16BrFO2/c1-12-3-2-4-16(9-12)21-8-7-15(20)11-13-10-14(19)5-6-17(13)18/h2-6,9-10H,7-8,11H2,1H3
InChIKeyCBTVUOMLMCPPFQ-UHFFFAOYSA-N
XLogP4.48
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 ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)-4-(3-methylphenoxy)butan-2-one
CID 105078427
1-(2-bromo-5-fluorophenyl)-3-(3-methylphenyl)propan-2-one
CID 62619910
4-(3-methylphenoxy)-1-(4-methylphenyl)butan-2-one
CID 105078833
1-(2,6-dimethylphenyl)-4-(3-methylphenoxy)butan-2-one
CID 105123526
1-(2-ethyl-5-fluorophenyl)-4-(4-methylphenoxy)butan-2-one
CID 161319031
1-hydroxy-4-(3-methylphenoxy)butan-2-one
CID 95437359
1-(5-bromo-2-pyridinyl)-4-(3-methylphenoxy)butan-2-one
CID 105128757
1-(4-fluoro-2-methylphenyl)-4-phenoxybutan-2-one
CID 114347135
1-(3-methoxyphenyl)-4-(3-methylphenoxy)butan-2-one
CID 105088613
1-(3-methylphenoxy)hex-5-yn-3-one
CID 105076394
N-(2-bromo-5-methylphenyl)-3-(3-methylphenoxy)propanamide
CID 82712318
1-(3-methylphenyl)-4-phenoxybutan-2-one
CID 55023485

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-4-(3-methylphenoxy)butan-2-one?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-4-(3-methylphenoxy)butan-2-one (CID 105090148) is 1-(2-bromo-5-fluorophenyl)-4-(3-methylphenoxy)butan-2-one.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-4-(3-methylphenoxy)butan-2-one?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-4-(3-methylphenoxy)butan-2-one is Cc1cccc(OCCC(=O)Cc2cc(F)ccc2Br)c1.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-4-(3-methylphenoxy)butan-2-one?
The InChIKey is CBTVUOMLMCPPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFO2/c1-12-3-2-4-16(9-12)21-8-7-15(20)11-13-10-14(19)5-6-17(13)18/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-4-(3-methylphenoxy)butan-2-one?
1-(2-bromo-5-fluorophenyl)-4-(3-methylphenoxy)butan-2-one has a molecular weight of 351.22 g/mol, XLogP of 4.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-4-(3-methylphenoxy)butan-2-one is sourced from PubChem (CID 105090148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).