acetic acid;chloro(trifluoro)methane

C3H4ClF3O2 — CID 88651424

IUPACacetic acid;chloro(trifluoro)methane
SMILESCC(=O)O.FC(F)(F)Cl
InChIInChI=1S/C2H4O2.CClF3/c1-2(3)4;2-1(3,4)5/h1H3,(H,3,4);
InChIKeyUYXWCAZGHAXASI-UHFFFAOYSA-N
MW164.51 g/mol
LogP1.84
Rot. Bonds

About acetic acid;chloro(trifluoro)methane

acetic acid;chloro(trifluoro)methane (PubChem CID 88651424) has the molecular formula C3H4ClF3O2 and a molecular weight of 164.51 g/mol. Its IUPAC name is acetic acid;chloro(trifluoro)methane.

Molecular Properties

Compound Nameacetic acid;chloro(trifluoro)methane
PubChem CID88651424
Molecular FormulaC3H4ClF3O2
Molecular Weight164.51 g/mol
Exact Mass163.99
IUPAC Nameacetic acid;chloro(trifluoro)methane
SMILESCC(=O)O.FC(F)(F)Cl
InChIInChI=1S/C2H4O2.CClF3/c1-2(3)4;2-1(3,4)5/h1H3,(H,3,4);
InChIKeyUYXWCAZGHAXASI-UHFFFAOYSA-N
XLogP1.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.51
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
acetic acid;chloromethane;methanol;hydrate
CID 174924395
acetic acid
CID 158444727
acetic acid;2,2,2-trifluoroacetamide
CID 172805732
acetic acid;bis(1,1,1-trichloropropane)
CID 173372937
acetic acid;1,1,1-trichloropropane
CID 173429794
lithium;acetic acid;2,2,2-trifluoroacetate
CID 89314712
2,2-dichloro-2-fluoroacetic acid;silver
CID 88843250
CID 87918969
CID 87918969
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;palladium
CID 58759193

Frequently Asked Questions

What is the IUPAC name of acetic acid;chloro(trifluoro)methane?
The IUPAC name of acetic acid;chloro(trifluoro)methane (CID 88651424) is acetic acid;chloro(trifluoro)methane.
What is the SMILES notation for acetic acid;chloro(trifluoro)methane?
The canonical SMILES for acetic acid;chloro(trifluoro)methane is CC(=O)O.FC(F)(F)Cl.
What is the InChIKey of acetic acid;chloro(trifluoro)methane?
The InChIKey is UYXWCAZGHAXASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O2.CClF3/c1-2(3)4;2-1(3,4)5/h1H3,(H,3,4);.
What are the key properties of acetic acid;chloro(trifluoro)methane?
acetic acid;chloro(trifluoro)methane has a molecular weight of 164.51 g/mol, XLogP of 1.84, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;chloro(trifluoro)methane is sourced from PubChem (CID 88651424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).