(1,1,1-trichloro-2-methylpropan-2-yl)oxidanium

C4H8Cl3O+ — CID 143794497

IUPAC(1,1,1-trichloro-2-methylpropan-2-yl)oxidanium
SMILESCC(C)([OH2+])C(Cl)(Cl)Cl
InChIInChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3/p+1
InChIKeyOSASVXMJTNOKOY-UHFFFAOYSA-O
MW178.47 g/mol
LogP1.86
Rot. Bonds

About (1,1,1-trichloro-2-methylpropan-2-yl)oxidanium

(1,1,1-trichloro-2-methylpropan-2-yl)oxidanium (PubChem CID 143794497) has the molecular formula C4H8Cl3O+ and a molecular weight of 178.47 g/mol. Its IUPAC name is (1,1,1-trichloro-2-methylpropan-2-yl)oxidanium.

Molecular Properties

Compound Name(1,1,1-trichloro-2-methylpropan-2-yl)oxidanium
PubChem CID143794497
Molecular FormulaC4H8Cl3O+
Molecular Weight178.47 g/mol
Exact Mass176.96
IUPAC Name(1,1,1-trichloro-2-methylpropan-2-yl)oxidanium
SMILESCC(C)([OH2+])C(Cl)(Cl)Cl
InChIInChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3/p+1
InChIKeyOSASVXMJTNOKOY-UHFFFAOYSA-O
XLogP1.86
TPSA22.90 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.47
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Chlorobutanol
CID 5977
Chlorobutanol Hemihydrate
CID 5284505
1,1-Dichloro-2-hydroxy-2-methylpropane
CID 10964627
1,3-Dichloro-2-methyl-2-propanol
CID 10820642
1,1-Dichloro-1-fluoro-2-methylpropan-2-ol
CID 238289
2-Propanol, 1,1,1-trichloro-2-methyl-, hydrate
CID 12219832
1,1,1-Trichloro-2-methylbutan-2-ol
CID 12595686
2-Propanol, 2-methyl-1,1,1-trichloro-, dihydrate
CID 517341
1,1,1,3-Tetrachloro-2-methyl-2-propanol
CID 564740
1,1,1-Trichloro-2-methylpropan-2-olate
CID 135020991
1,1,1-Trichloro-2-methyl-2-propanol tetrahydrate
CID 18430714
1,1,3-Trichloro-2-methylpropan-2-ol
CID 21544650

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl)oxidanium?
The IUPAC name of (1,1,1-trichloro-2-methylpropan-2-yl)oxidanium (CID 143794497) is (1,1,1-trichloro-2-methylpropan-2-yl)oxidanium.
What is the SMILES notation for (1,1,1-trichloro-2-methylpropan-2-yl)oxidanium?
The canonical SMILES for (1,1,1-trichloro-2-methylpropan-2-yl)oxidanium is CC(C)([OH2+])C(Cl)(Cl)Cl.
What is the InChIKey of (1,1,1-trichloro-2-methylpropan-2-yl)oxidanium?
The InChIKey is OSASVXMJTNOKOY-UHFFFAOYSA-O. The full InChI is InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3/p+1.
What are the key properties of (1,1,1-trichloro-2-methylpropan-2-yl)oxidanium?
(1,1,1-trichloro-2-methylpropan-2-yl)oxidanium has a molecular weight of 178.47 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trichloro-2-methylpropan-2-yl)oxidanium is sourced from PubChem (CID 143794497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).