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

C12H16BrFO2 — CID 62607672

IUPAC1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol
SMILESCCCOCC(O)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H16BrFO2/c1-2-5-16-8-11(15)7-9-6-10(13)3-4-12(9)14/h3-4,6,11,15H,2,5,7-8H2,1H3
InChIKeyOPDNNHIHALSVEN-UHFFFAOYSA-N
MW291.16 g/mol
LogP2.92
Rot. Bonds6

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

1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol (PubChem CID 62607672) has the molecular formula C12H16BrFO2 and a molecular weight of 291.16 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol
PubChem CID62607672
Molecular FormulaC12H16BrFO2
Molecular Weight291.16 g/mol
Exact Mass290.03
IUPAC Name1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol
SMILESCCCOCC(O)Cc1cc(Br)ccc1F
InChIInChI=1S/C12H16BrFO2/c1-2-5-16-8-11(15)7-9-6-10(13)3-4-12(9)14/h3-4,6,11,15H,2,5,7-8H2,1H3
InChIKeyOPDNNHIHALSVEN-UHFFFAOYSA-N
XLogP2.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(5-bromo-2-fluorophenyl)-1-(4-propoxyphenyl)ethanol
CID 65146068
1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-one
CID 62621749
1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
CID 105131969
1-[(5-bromo-2-fluorophenyl)methylamino]-3-(2-methoxyethoxy)propan-2-ol
CID 106989579
3-(5-bromo-2-fluorophenyl)-1,1-diethoxypropan-2-ol
CID 79495370
ethyl 2-bromo-3-(5-bromo-2-fluorophenyl)propanoate
CID 83197556
1-(5-bromo-2-fluorophenyl)-3-methylsulfonylpropan-2-ol
CID 115601604
1-[(5-bromo-2-fluorophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 62014573
1-(5-bromo-2-fluorophenyl)-3-methylbutan-2-ol
CID 62608389
1-(5-bromo-2-fluorophenyl)-3-(4-chlorophenyl)propan-2-ol
CID 55096280
1-(5-bromo-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
CID 65135556
(2S)-1-(4-bromo-2-fluorophenyl)butan-2-ol
CID 94505320

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol (CID 62607672) is 1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol is CCCOCC(O)Cc1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol?
The InChIKey is OPDNNHIHALSVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO2/c1-2-5-16-8-11(15)7-9-6-10(13)3-4-12(9)14/h3-4,6,11,15H,2,5,7-8H2,1H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol?
1-(5-bromo-2-fluorophenyl)-3-propoxypropan-2-ol has a molecular weight of 291.16 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 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-ol is sourced from PubChem (CID 62607672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).