4,4,4-trichlorobutan-1-amine

C4H8Cl3N — CID 23423631

IUPAC4,4,4-trichlorobutan-1-amine
SMILESNCCCC(Cl)(Cl)Cl
InChIInChI=1S/C4H8Cl3N/c5-4(6,7)2-1-3-8/h1-3,8H2
InChIKeyVPCJGCZSMXTDOS-UHFFFAOYSA-N
MW176.47 g/mol
LogP2.10
Rot. Bonds2

About 4,4,4-trichlorobutan-1-amine

4,4,4-trichlorobutan-1-amine (PubChem CID 23423631) has the molecular formula C4H8Cl3N and a molecular weight of 176.47 g/mol. Its IUPAC name is 4,4,4-trichlorobutan-1-amine.

Molecular Properties

Compound Name4,4,4-trichlorobutan-1-amine
PubChem CID23423631
Molecular FormulaC4H8Cl3N
Molecular Weight176.47 g/mol
Exact Mass174.97
IUPAC Name4,4,4-trichlorobutan-1-amine
SMILESNCCCC(Cl)(Cl)Cl
InChIInChI=1S/C4H8Cl3N/c5-4(6,7)2-1-3-8/h1-3,8H2
InChIKeyVPCJGCZSMXTDOS-UHFFFAOYSA-N
XLogP2.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4,4,4-trichlorobutan-1-amine?
The IUPAC name of 4,4,4-trichlorobutan-1-amine (CID 23423631) is 4,4,4-trichlorobutan-1-amine.
What is the SMILES notation for 4,4,4-trichlorobutan-1-amine?
The canonical SMILES for 4,4,4-trichlorobutan-1-amine is NCCCC(Cl)(Cl)Cl.
What is the InChIKey of 4,4,4-trichlorobutan-1-amine?
The InChIKey is VPCJGCZSMXTDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8Cl3N/c5-4(6,7)2-1-3-8/h1-3,8H2.
What are the key properties of 4,4,4-trichlorobutan-1-amine?
4,4,4-trichlorobutan-1-amine has a molecular weight of 176.47 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trichlorobutan-1-amine is sourced from PubChem (CID 23423631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).