1,1,1-trichloro-2-methylpropan-2-ol

C4H7Cl3O — CID 5977

💊View drug profile → chlorobutanol
IUPAC1,1,1-trichloro-2-methylpropan-2-ol
SMILESCC(C)(O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
InChIKeyOSASVXMJTNOKOY-UHFFFAOYSA-N
MW177.46 g/mol
LogP2.13
Rot. Bonds

About 1,1,1-trichloro-2-methylpropan-2-ol

1,1,1-trichloro-2-methylpropan-2-ol (PubChem CID 5977) has the molecular formula C4H7Cl3O and a molecular weight of 177.46 g/mol. Its IUPAC name is 1,1,1-trichloro-2-methylpropan-2-ol.

Molecular Properties

Compound Name1,1,1-trichloro-2-methylpropan-2-ol
PubChem CID5977
Molecular FormulaC4H7Cl3O
Molecular Weight177.46 g/mol
Exact Mass175.96
IUPAC Name1,1,1-trichloro-2-methylpropan-2-ol
SMILESCC(C)(O)C(Cl)(Cl)Cl
InChIInChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
InChIKeyOSASVXMJTNOKOY-UHFFFAOYSA-N
XLogP2.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.46
LogP ≤ 52.13
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

1,1-Dichloro-2-hydroxy-2-methylpropane
CID 10964627
1,1-Dichloro-1-fluoro-2-methylpropan-2-ol
CID 238289
2-Propanol, 1,1,1-trichloro-2-methyl-, hydrate
CID 12219832
2-Propanol, 1,1,1-trichloro-3,3,3-trifluoro-2-methyl-
CID 11148960
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
1,1,3,3-Tetrachloro-1,3-difluoro-2-methylpropan-2-ol
CID 238391
1,1,1-Trichloro-2-methyl-2-propanol tetrahydrate
CID 18430714
1,1,3-Trichloro-2-methylpropan-2-ol
CID 21544650
3,3-Dichloro-2-methylbutan-2-ol
CID 57026702

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trichloro-2-methylpropan-2-ol?
The IUPAC name of 1,1,1-trichloro-2-methylpropan-2-ol (CID 5977) is 1,1,1-trichloro-2-methylpropan-2-ol.
What is the SMILES notation for 1,1,1-trichloro-2-methylpropan-2-ol?
The canonical SMILES for 1,1,1-trichloro-2-methylpropan-2-ol is CC(C)(O)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trichloro-2-methylpropan-2-ol?
The InChIKey is OSASVXMJTNOKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3.
What are the key properties of 1,1,1-trichloro-2-methylpropan-2-ol?
1,1,1-trichloro-2-methylpropan-2-ol has a molecular weight of 177.46 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trichloro-2-methylpropan-2-ol is sourced from PubChem (CID 5977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).