4,4,4-trifluoro-N-methylbutan-1-amine;hydrochloride

C5H11ClF3N — CID 19733819

IUPAC4,4,4-trifluoro-N-methylbutan-1-amine;hydrochloride
SMILESCNCCCC(F)(F)F.Cl
InChIInChI=1S/C5H10F3N.ClH/c1-9-4-2-3-5(6,7)8;/h9H,2-4H2,1H3;1H
InChIKeySBUKXMZLRCVMNZ-UHFFFAOYSA-N
MW177.60 g/mol
LogP1.97
Rot. Bonds3

About 4,4,4-trifluoro-N-methylbutan-1-amine;hydrochloride

4,4,4-trifluoro-N-methylbutan-1-amine;hydrochloride (PubChem CID 19733819) has the molecular formula C5H11ClF3N and a molecular weight of 177.60 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-methylbutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4,4,4-trifluoro-N-methylbutan-1-amine;hydrochloride
PubChem CID19733819
Molecular FormulaC5H11ClF3N
Molecular Weight177.60 g/mol
Exact Mass177.05
IUPAC Name4,4,4-trifluoro-N-methylbutan-1-amine;hydrochloride
SMILESCNCCCC(F)(F)F.Cl
InChIInChI=1S/C5H10F3N.ClH/c1-9-4-2-3-5(6,7)8;/h9H,2-4H2,1H3;1H
InChIKeySBUKXMZLRCVMNZ-UHFFFAOYSA-N
XLogP1.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.60
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-methylbutan-1-amine;hydrochloride?
The IUPAC name of 4,4,4-trifluoro-N-methylbutan-1-amine;hydrochloride (CID 19733819) is 4,4,4-trifluoro-N-methylbutan-1-amine;hydrochloride.
What is the SMILES notation for 4,4,4-trifluoro-N-methylbutan-1-amine;hydrochloride?
The canonical SMILES for 4,4,4-trifluoro-N-methylbutan-1-amine;hydrochloride is CNCCCC(F)(F)F.Cl.
What is the InChIKey of 4,4,4-trifluoro-N-methylbutan-1-amine;hydrochloride?
The InChIKey is SBUKXMZLRCVMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3N.ClH/c1-9-4-2-3-5(6,7)8;/h9H,2-4H2,1H3;1H.
What are the key properties of 4,4,4-trifluoro-N-methylbutan-1-amine;hydrochloride?
4,4,4-trifluoro-N-methylbutan-1-amine;hydrochloride has a molecular weight of 177.60 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-methylbutan-1-amine;hydrochloride is sourced from PubChem (CID 19733819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).