(1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol

C9H6BrClO — CID 130563381

IUPAC(1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol
SMILESC#C[C@H](O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H6BrClO/c1-2-9(12)6-3-4-8(11)7(10)5-6/h1,3-5,9,12H/t9-/m0/s1
InChIKeyHUZAURKRAVPQTL-VIFPVBQESA-N
MW245.50 g/mol
LogP2.77
Rot. Bonds1

About (1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol

(1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol (PubChem CID 130563381) has the molecular formula C9H6BrClO and a molecular weight of 245.50 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol
PubChem CID130563381
Molecular FormulaC9H6BrClO
Molecular Weight245.50 g/mol
Exact Mass243.93
IUPAC Name(1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol
SMILESC#C[C@H](O)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C9H6BrClO/c1-2-9(12)6-3-4-8(11)7(10)5-6/h1,3-5,9,12H/t9-/m0/s1
InChIKeyHUZAURKRAVPQTL-VIFPVBQESA-N
XLogP2.77
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.50
LogP ≤ 52.77
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

amino-(3-bromo-4-chlorophenyl)methanol
CID 141216325
(1R)-1-(3-bromo-4-chlorophenyl)ethanol
CID 112756230
1-(4-bromo-3-methylphenyl)prop-2-yn-1-ol
CID 81447284
3-bromo-1-(3-bromo-4-chlorophenyl)propane-1,2-diol
CID 171861069
(3-bromo-4-chlorophenyl)-(4-fluorophenyl)methanol
CID 115566397
(3-bromo-4-chlorophenyl)-cyclopropylmethanol
CID 115566480
3-(3-bromo-4-chlorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 83241514
methyl 2-(3-bromo-4-chlorophenyl)propanoate
CID 105426693
1-(3-bromo-4-chlorophenyl)but-3-en-1-ol
CID 115566306
sodium (3-bromo-4-chlorophenyl)-hydroxymethanesulfonate
CID 103574060
(1S,2R)-1-amino-1-(3-bromo-4-chlorophenyl)-3-methylbutan-2-ol;hydrochloride
CID 171267803
4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171893096

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol?
The IUPAC name of (1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol (CID 130563381) is (1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol.
What is the SMILES notation for (1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol?
The canonical SMILES for (1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol is C#C[C@H](O)c1ccc(Cl)c(Br)c1.
What is the InChIKey of (1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol?
The InChIKey is HUZAURKRAVPQTL-VIFPVBQESA-N. The full InChI is InChI=1S/C9H6BrClO/c1-2-9(12)6-3-4-8(11)7(10)5-6/h1,3-5,9,12H/t9-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol?
(1S)-1-(3-bromo-4-chlorophenyl)prop-2-yn-1-ol has a molecular weight of 245.50 g/mol, XLogP of 2.77, 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-4-chlorophenyl)prop-2-yn-1-ol is sourced from PubChem (CID 130563381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).