propan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid

C8H13Cl6NO4 — CID 175365638

IUPACpropan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid
SMILESCC(C)N.O=C(O)C(Cl)(Cl)CCl.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C3H3Cl3O2.C3H9N.C2HCl3O2/c4-1-3(5,6)2(7)8;1-3(2)4;3-2(4,5)1(6)7/h1H2,(H,7,8);3H,4H2,1-2H3;(H,6,7)
InChIKeyISJKFRAPXBHAFH-UHFFFAOYSA-N
MW399.91 g/mol
LogP3.28
Rot. Bonds2

About propan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid

propan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid (PubChem CID 175365638) has the molecular formula C8H13Cl6NO4 and a molecular weight of 399.91 g/mol. Its IUPAC name is propan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid.

Molecular Properties

Compound Namepropan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid
PubChem CID175365638
Molecular FormulaC8H13Cl6NO4
Molecular Weight399.91 g/mol
Exact Mass396.90
IUPAC Namepropan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid
SMILESCC(C)N.O=C(O)C(Cl)(Cl)CCl.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C3H3Cl3O2.C3H9N.C2HCl3O2/c4-1-3(5,6)2(7)8;1-3(2)4;3-2(4,5)1(6)7/h1H2,(H,7,8);3H,4H2,1-2H3;(H,6,7)
InChIKeyISJKFRAPXBHAFH-UHFFFAOYSA-N
XLogP3.28
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.91
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze propan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-ylsilane;2,2,2-trichloroacetic acid
CID 174846669
1-(1-hydroxyethylamino)ethanol;2,2,2-trichloroacetic acid
CID 173188984
tetramethylazanium;2,2,2-trichloroacetic acid
CID 19752148
dilithium;hydride;2,2,2-trichloroacetic acid
CID 175045504
2,2,2-trichloroethyl (2S)-2-aminopropanoate
CID 10900160
propan-2-one;1,1,1,2-tetrachloroethane
CID 19428789
4-amino-6-methylheptan-3-ol;carbonic acid
CID 88724279
(2R)-2-aminobutanamide;2,2,2-trifluoroacetic acid
CID 134211723
(2S)-2-aminopropanoic acid;tris(2,2,2-trichloroacetaldehyde)
CID 173298655
(2S,3R)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 91314303
(2S)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 143658078
CID 6330354
CID 6330354

Frequently Asked Questions

What is the IUPAC name of propan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid?
The IUPAC name of propan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid (CID 175365638) is propan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid.
What is the SMILES notation for propan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid?
The canonical SMILES for propan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid is CC(C)N.O=C(O)C(Cl)(Cl)CCl.O=C(O)C(Cl)(Cl)Cl.
What is the InChIKey of propan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid?
The InChIKey is ISJKFRAPXBHAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3Cl3O2.C3H9N.C2HCl3O2/c4-1-3(5,6)2(7)8;1-3(2)4;3-2(4,5)1(6)7/h1H2,(H,7,8);3H,4H2,1-2H3;(H,6,7).
What are the key properties of propan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid?
propan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid has a molecular weight of 399.91 g/mol, XLogP of 3.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid is sourced from PubChem (CID 175365638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).