3,3-dichloropropan-1-ol;2,2,2-trifluoroacetic acid

C5H7Cl2F3O3 — CID 87635558

IUPAC3,3-dichloropropan-1-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCC(Cl)Cl
InChIInChI=1S/C3H6Cl2O.C2HF3O2/c4-3(5)1-2-6;3-2(4,5)1(6)7/h3,6H,1-2H2;(H,6,7)
InChIKeyMQKWIVZYXCWKRP-UHFFFAOYSA-N
MW243.01 g/mol
LogP1.81
Rot. Bonds2

About 3,3-dichloropropan-1-ol;2,2,2-trifluoroacetic acid

3,3-dichloropropan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 87635558) has the molecular formula C5H7Cl2F3O3 and a molecular weight of 243.01 g/mol. Its IUPAC name is 3,3-dichloropropan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,3-dichloropropan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID87635558
Molecular FormulaC5H7Cl2F3O3
Molecular Weight243.01 g/mol
Exact Mass241.97
IUPAC Name3,3-dichloropropan-1-ol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCCC(Cl)Cl
InChIInChI=1S/C3H6Cl2O.C2HF3O2/c4-3(5)1-2-6;3-2(4,5)1(6)7/h3,6H,1-2H2;(H,6,7)
InChIKeyMQKWIVZYXCWKRP-UHFFFAOYSA-N
XLogP1.81
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.01
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dichloropropan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,3-dichloropropan-1-ol;2,2,2-trifluoroacetic acid (CID 87635558) is 3,3-dichloropropan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,3-dichloropropan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,3-dichloropropan-1-ol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCCC(Cl)Cl.
What is the InChIKey of 3,3-dichloropropan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is MQKWIVZYXCWKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6Cl2O.C2HF3O2/c4-3(5)1-2-6;3-2(4,5)1(6)7/h3,6H,1-2H2;(H,6,7).
What are the key properties of 3,3-dichloropropan-1-ol;2,2,2-trifluoroacetic acid?
3,3-dichloropropan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 243.01 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloropropan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87635558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).