1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one

C12H14BrFO2 — CID 62621749

IUPAC1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one
SMILESCCCOCC(=O)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFO2/c1-2-5-16-8-11(15)7-9-6-10(13)3-4-12(9)14/h3-4,6H,2,5,7-8H2,1H3
InChIKeyVAMDNYDABJIYRU-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.13
Rot. Bonds6

About 1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one

1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one (PubChem CID 62621749) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one
PubChem CID62621749
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one
SMILESCCCOCC(=O)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H14BrFO2/c1-2-5-16-8-11(15)7-9-6-10(13)3-4-12(9)14/h3-4,6H,2,5,7-8H2,1H3
InChIKeyVAMDNYDABJIYRU-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-3-propoxypropan-2-one
CID 62197357
1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol
CID 62607672
1-(5-bromo-2-fluorophenyl)-3-phenoxypropan-2-one
CID 62716864
1-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146759
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
1-(2-chloro-5-fluorophenyl)-3-propoxypropan-2-one
CID 102617636
1-(5-bromo-2-fluorophenyl)-3-(4-chlorophenyl)propan-2-one
CID 55095977
4-(5-bromo-2-fluorophenyl)-1-methoxybutan-2-one
CID 62320547
1-(5-bromo-2-fluorophenyl)-3-tert-butylsulfanylpropan-2-one
CID 65133139
ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
CID 83197556
1-(5-bromo-2-fluorophenyl)-4-(ethylamino)pentan-2-one
CID 116566873
1-(5-bromo-2-fluorophenyl)-3-(3-bromophenyl)propan-2-one
CID 63409310

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one (CID 62621749) is 1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one is CCCOCC(=O)Cc1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one?
The InChIKey is VAMDNYDABJIYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-2-5-16-8-11(15)7-9-6-10(13)3-4-12(9)14/h3-4,6H,2,5,7-8H2,1H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one?
1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one has a molecular weight of 289.14 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one is sourced from PubChem (CID 62621749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).