(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol

C10H5Cl2F3O — CID 89415630

IUPAC(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol
SMILESC#C[C@](O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H5Cl2F3O/c1-2-9(16,10(13,14)15)6-3-7(11)5-8(12)4-6/h1,3-5,16H/t9-/m0/s1
InChIKeyOVMQGWLOEADJCQ-VIFPVBQESA-N
MW269.05 g/mol
LogP3.38
Rot. Bonds1

About (2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol

(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol (PubChem CID 89415630) has the molecular formula C10H5Cl2F3O and a molecular weight of 269.05 g/mol. Its IUPAC name is (2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol.

Molecular Properties

Compound Name(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol
PubChem CID89415630
Molecular FormulaC10H5Cl2F3O
Molecular Weight269.05 g/mol
Exact Mass267.97
IUPAC Name(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol
SMILESC#C[C@](O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F
InChIInChI=1S/C10H5Cl2F3O/c1-2-9(16,10(13,14)15)6-3-7(11)5-8(12)4-6/h1,3-5,16H/t9-/m0/s1
InChIKeyOVMQGWLOEADJCQ-VIFPVBQESA-N
XLogP3.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.05
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol?
The IUPAC name of (2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol (CID 89415630) is (2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol.
What is the SMILES notation for (2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol?
The canonical SMILES for (2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol is C#C[C@](O)(c1cc(Cl)cc(Cl)c1)C(F)(F)F.
What is the InChIKey of (2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol?
The InChIKey is OVMQGWLOEADJCQ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H5Cl2F3O/c1-2-9(16,10(13,14)15)6-3-7(11)5-8(12)4-6/h1,3-5,16H/t9-/m0/s1.
What are the key properties of (2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol?
(2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol has a molecular weight of 269.05 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dichlorophenyl)-1,1,1-trifluorobut-3-yn-2-ol is sourced from PubChem (CID 89415630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).