1,2,3-trichloro-3-methylbutane

C5H9Cl3 — CID 12615567

IUPAC1,2,3-trichloro-3-methylbutane
SMILESCC(C)(Cl)C(Cl)CCl
InChIInChI=1S/C5H9Cl3/c1-5(2,8)4(7)3-6/h4H,3H2,1-2H3
InChIKeyULEQRBNLYIVLSN-UHFFFAOYSA-N
MW175.49 g/mol
LogP2.85
Rot. Bonds2

About 1,2,3-trichloro-3-methylbutane

1,2,3-trichloro-3-methylbutane (PubChem CID 12615567) has the molecular formula C5H9Cl3 and a molecular weight of 175.49 g/mol. Its IUPAC name is 1,2,3-trichloro-3-methylbutane.

Molecular Properties

Compound Name1,2,3-trichloro-3-methylbutane
PubChem CID12615567
Molecular FormulaC5H9Cl3
Molecular Weight175.49 g/mol
Exact Mass173.98
IUPAC Name1,2,3-trichloro-3-methylbutane
SMILESCC(C)(Cl)C(Cl)CCl
InChIInChI=1S/C5H9Cl3/c1-5(2,8)4(7)3-6/h4H,3H2,1-2H3
InChIKeyULEQRBNLYIVLSN-UHFFFAOYSA-N
XLogP2.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.49
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1,2,3-trichloro-3-methylbutane?
The IUPAC name of 1,2,3-trichloro-3-methylbutane (CID 12615567) is 1,2,3-trichloro-3-methylbutane.
What is the SMILES notation for 1,2,3-trichloro-3-methylbutane?
The canonical SMILES for 1,2,3-trichloro-3-methylbutane is CC(C)(Cl)C(Cl)CCl.
What is the InChIKey of 1,2,3-trichloro-3-methylbutane?
The InChIKey is ULEQRBNLYIVLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9Cl3/c1-5(2,8)4(7)3-6/h4H,3H2,1-2H3.
What are the key properties of 1,2,3-trichloro-3-methylbutane?
1,2,3-trichloro-3-methylbutane has a molecular weight of 175.49 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trichloro-3-methylbutane is sourced from PubChem (CID 12615567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).