3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol

C10H6ClF3O — CID 59407755

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H6ClF3O/c11-9-4-3-8(10(12,13)14)6-7(9)2-1-5-15/h3-4,6,15H,5H2
InChIKeyDSNHJCNDSIZCJY-UHFFFAOYSA-N
MW234.60 g/mol
LogP2.70
Rot. Bonds

About 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol

3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol (PubChem CID 59407755) has the molecular formula C10H6ClF3O and a molecular weight of 234.60 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
PubChem CID59407755
Molecular FormulaC10H6ClF3O
Molecular Weight234.60 g/mol
Exact Mass234.01
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
SMILESOCC#Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H6ClF3O/c11-9-4-3-8(10(12,13)14)6-7(9)2-1-5-15/h3-4,6,15H,5H2
InChIKeyDSNHJCNDSIZCJY-UHFFFAOYSA-N
XLogP2.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.60
LogP ≤ 52.70
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 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol (CID 59407755) is 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol is OCC#Cc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol?
The InChIKey is DSNHJCNDSIZCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3O/c11-9-4-3-8(10(12,13)14)6-7(9)2-1-5-15/h3-4,6,15H,5H2.
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol?
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol has a molecular weight of 234.60 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 59407755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).