(1S)-1-(3-bromo-5-fluorophenyl)prop-2-yn-1-ol

C9H6BrFO — CID 130563369

IUPAC(1S)-1-(3-bromo-5-fluorophenyl)prop-2-yn-1-ol
SMILESC#C[C@H](O)c1cc(F)cc(Br)c1
InChIInChI=1S/C9H6BrFO/c1-2-9(12)6-3-7(10)5-8(11)4-6/h1,3-5,9,12H/t9-/m0/s1
InChIKeyXSYWFGHVGIXVEF-VIFPVBQESA-N
MW229.05 g/mol
LogP2.25
Rot. Bonds1

About (1S)-1-(3-bromo-5-fluorophenyl)prop-2-yn-1-ol

(1S)-1-(3-bromo-5-fluorophenyl)prop-2-yn-1-ol (PubChem CID 130563369) has the molecular formula C9H6BrFO and a molecular weight of 229.05 g/mol. Its IUPAC name is (1S)-1-(3-bromo-5-fluorophenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-(3-bromo-5-fluorophenyl)prop-2-yn-1-ol
PubChem CID130563369
Molecular FormulaC9H6BrFO
Molecular Weight229.05 g/mol
Exact Mass227.96
IUPAC Name(1S)-1-(3-bromo-5-fluorophenyl)prop-2-yn-1-ol
SMILESC#C[C@H](O)c1cc(F)cc(Br)c1
InChIInChI=1S/C9H6BrFO/c1-2-9(12)6-3-7(10)5-8(11)4-6/h1,3-5,9,12H/t9-/m0/s1
InChIKeyXSYWFGHVGIXVEF-VIFPVBQESA-N
XLogP2.25
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.05
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(3-bromo-5-fluorophenyl)-2,2,2-trifluoroethanol
CID 124636890
(1R,2S)-1-amino-1-(3-bromo-5-fluorophenyl)propan-2-ol
CID 130982390
(2S,3S)-3-amino-3-(3-bromo-5-fluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171267781
(2R)-2-amino-2-(3-bromo-5-fluorophenyl)ethanol
CID 66514747
(2S)-2-(3-bromo-5-fluorophenyl)propan-1-ol
CID 118056013
(3-bromo-5-fluorophenyl)-cyclohexylmethanol
CID 66425421
(3-bromo-5-fluorophenyl)-(2,5-difluorophenyl)methanol
CID 61101647
2-amino-3-(3-bromo-5-fluorophenyl)-3-hydroxypropanoic acid
CID 130641311
(3-bromo-5-methylphenyl)-(3,5-difluorophenyl)methanol
CID 115793225
2-(3-bromo-5-fluorophenyl)-1-(3,5-difluorophenyl)ethanol
CID 79703067
(3-bromo-5-fluorophenyl)-[2-(trifluoromethyl)phenyl]methanol
CID 66424632
(3-bromo-5-fluorophenyl)-(3-fluorophenyl)methanamine
CID 66423670

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-5-fluorophenyl)prop-2-yn-1-ol?
The IUPAC name of (1S)-1-(3-bromo-5-fluorophenyl)prop-2-yn-1-ol (CID 130563369) is (1S)-1-(3-bromo-5-fluorophenyl)prop-2-yn-1-ol.
What is the SMILES notation for (1S)-1-(3-bromo-5-fluorophenyl)prop-2-yn-1-ol?
The canonical SMILES for (1S)-1-(3-bromo-5-fluorophenyl)prop-2-yn-1-ol is C#C[C@H](O)c1cc(F)cc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromo-5-fluorophenyl)prop-2-yn-1-ol?
The InChIKey is XSYWFGHVGIXVEF-VIFPVBQESA-N. The full InChI is InChI=1S/C9H6BrFO/c1-2-9(12)6-3-7(10)5-8(11)4-6/h1,3-5,9,12H/t9-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-5-fluorophenyl)prop-2-yn-1-ol?
(1S)-1-(3-bromo-5-fluorophenyl)prop-2-yn-1-ol has a molecular weight of 229.05 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-5-fluorophenyl)prop-2-yn-1-ol is sourced from PubChem (CID 130563369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).