1-(4-bromo-2,3,5-trifluorophenyl)propan-2-ol

C9H8BrF3O — CID 117114546

IUPAC1-(4-bromo-2,3,5-trifluorophenyl)propan-2-ol
SMILESCC(O)Cc1cc(F)c(Br)c(F)c1F
InChIInChI=1S/C9H8BrF3O/c1-4(14)2-5-3-6(11)7(10)9(13)8(5)12/h3-4,14H,2H2,1H3
InChIKeyIASJSVJRTMXKKS-UHFFFAOYSA-N
MW269.06 g/mol
LogP2.79
Rot. Bonds2

About 1-(4-bromo-2,3,5-trifluorophenyl)propan-2-ol

1-(4-bromo-2,3,5-trifluorophenyl)propan-2-ol (PubChem CID 117114546) has the molecular formula C9H8BrF3O and a molecular weight of 269.06 g/mol. Its IUPAC name is 1-(4-bromo-2,3,5-trifluorophenyl)propan-2-ol.

Molecular Properties

Compound Name1-(4-bromo-2,3,5-trifluorophenyl)propan-2-ol
PubChem CID117114546
Molecular FormulaC9H8BrF3O
Molecular Weight269.06 g/mol
Exact Mass267.97
IUPAC Name1-(4-bromo-2,3,5-trifluorophenyl)propan-2-ol
SMILESCC(O)Cc1cc(F)c(Br)c(F)c1F
InChIInChI=1S/C9H8BrF3O/c1-4(14)2-5-3-6(11)7(10)9(13)8(5)12/h3-4,14H,2H2,1H3
InChIKeyIASJSVJRTMXKKS-UHFFFAOYSA-N
XLogP2.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2,3,5-trifluorophenyl)propan-2-ol
CID 117114545
1-(2,3,5-trifluoro-4-methylsulfonylphenyl)propan-2-ol
CID 117424014
1-(2-bromo-5-chlorophenyl)propan-2-ol
CID 117377789
N-[(4-bromo-2,3,5-trifluorophenyl)methyl]hydroxylamine
CID 117111115
1-(5-bromo-2-fluoro-4-methylphenyl)propan-2-ol
CID 117369420
6-chloro-2,3-difluoro-4-(2-hydroxypropyl)phenol
CID 117318846
1-[2-(aminomethyl)-3,4-difluorophenyl]propan-2-ol
CID 174763892
2-bromo-4-fluoro-6-(2-hydroxypropyl)phenol
CID 117375107
1-[5-(difluoromethyl)-2-fluorophenyl]propan-2-ol
CID 117292369
(2R)-1-(3-bromo-2-fluorophenyl)propan-2-ol
CID 95757294
1-(6-bromo-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-2-ol
CID 117490418
2,4-dibromo-1-ethyl-3,5-difluorobenzene
CID 118836031

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3,5-trifluorophenyl)propan-2-ol?
The IUPAC name of 1-(4-bromo-2,3,5-trifluorophenyl)propan-2-ol (CID 117114546) is 1-(4-bromo-2,3,5-trifluorophenyl)propan-2-ol.
What is the SMILES notation for 1-(4-bromo-2,3,5-trifluorophenyl)propan-2-ol?
The canonical SMILES for 1-(4-bromo-2,3,5-trifluorophenyl)propan-2-ol is CC(O)Cc1cc(F)c(Br)c(F)c1F.
What is the InChIKey of 1-(4-bromo-2,3,5-trifluorophenyl)propan-2-ol?
The InChIKey is IASJSVJRTMXKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O/c1-4(14)2-5-3-6(11)7(10)9(13)8(5)12/h3-4,14H,2H2,1H3.
What are the key properties of 1-(4-bromo-2,3,5-trifluorophenyl)propan-2-ol?
1-(4-bromo-2,3,5-trifluorophenyl)propan-2-ol has a molecular weight of 269.06 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,3,5-trifluorophenyl)propan-2-ol is sourced from PubChem (CID 117114546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).