1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol

C10H6BrF3O — CID 115811105

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
SMILESC#CC(O)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C10H6BrF3O/c1-2-9(15)7-5-6(10(12,13)14)3-4-8(7)11/h1,3-5,9,15H
InChIKeyPEMJSBZORPVBPG-UHFFFAOYSA-N
MW279.06 g/mol
LogP3.13
Rot. Bonds1

About 1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol

1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol (PubChem CID 115811105) has the molecular formula C10H6BrF3O and a molecular weight of 279.06 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
PubChem CID115811105
Molecular FormulaC10H6BrF3O
Molecular Weight279.06 g/mol
Exact Mass277.96
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
SMILESC#CC(O)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C10H6BrF3O/c1-2-9(15)7-5-6(10(12,13)14)3-4-8(7)11/h1,3-5,9,15H
InChIKeyPEMJSBZORPVBPG-UHFFFAOYSA-N
XLogP3.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.06
LogP ≤ 53.13
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

(2R)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131586702
(2S)-2-[2-bromo-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 131441152
(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanamine
CID 28501880
1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554
(1R,2S)-1-amino-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-dimethylbutan-2-ol
CID 171263154
(2,5-dibromophenyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanol
CID 102759051
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylprop-2-yn-1-amine
CID 104995389
[2-bromo-5-(trifluoromethyl)phenyl]-(2-methylphenyl)methanol
CID 114979165
(2,5-dibromophenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 63426128
(2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171226794
1-[1-[2-bromo-5-(trifluoromethyl)phenyl]ethylamino]propan-2-ol
CID 167890837
(1S,2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]-1-cyclopentylethanol
CID 171263148

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol (CID 115811105) is 1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol is C#CC(O)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is PEMJSBZORPVBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3O/c1-2-9(15)7-5-6(10(12,13)14)3-4-8(7)11/h1,3-5,9,15H.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol?
1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 279.06 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 115811105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).