3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-ynoic acid

C10H4ClF3O2 — CID 68817422

IUPAC3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-ynoic acid
SMILESO=C(O)C#Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H4ClF3O2/c11-8-5-7(10(12,13)14)3-1-6(8)2-4-9(15)16/h1,3,5H,(H,15,16)
InChIKeyLNEFEWBBUKXHKI-UHFFFAOYSA-N
MW248.59 g/mol
LogP2.79
Rot. Bonds

About 3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-ynoic acid

3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-ynoic acid (PubChem CID 68817422) has the molecular formula C10H4ClF3O2 and a molecular weight of 248.59 g/mol. Its IUPAC name is 3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-ynoic acid.

Molecular Properties

Compound Name3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-ynoic acid
PubChem CID68817422
Molecular FormulaC10H4ClF3O2
Molecular Weight248.59 g/mol
Exact Mass247.99
IUPAC Name3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-ynoic acid
SMILESO=C(O)C#Cc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C10H4ClF3O2/c11-8-5-7(10(12,13)14)3-1-6(8)2-4-9(15)16/h1,3,5H,(H,15,16)
InChIKeyLNEFEWBBUKXHKI-UHFFFAOYSA-N
XLogP2.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.59
LogP ≤ 52.79
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-4-(trifluoromethyl)phenyl]prop-2-ynoic acid?
The IUPAC name of 3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-ynoic acid (CID 68817422) is 3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-ynoic acid.
What is the SMILES notation for 3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-ynoic acid?
The canonical SMILES for 3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-ynoic acid is O=C(O)C#Cc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-ynoic acid?
The InChIKey is LNEFEWBBUKXHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF3O2/c11-8-5-7(10(12,13)14)3-1-6(8)2-4-9(15)16/h1,3,5H,(H,15,16).
What are the key properties of 3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-ynoic acid?
3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-ynoic acid has a molecular weight of 248.59 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-ynoic acid is sourced from PubChem (CID 68817422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).