1,1,1-trifluoro-3-methylbutan-2-amine;hydrochloride

C5H11ClF3N — CID 46942220

IUPAC1,1,1-trifluoro-3-methylbutan-2-amine;hydrochloride
SMILESCC(C)C(N)C(F)(F)F.Cl
InChIInChI=1S/C5H10F3N.ClH/c1-3(2)4(9)5(6,7)8;/h3-4H,9H2,1-2H3;1H
InChIKeyWBDZKNFDWWBZJN-UHFFFAOYSA-N
MW177.60 g/mol
LogP1.95
Rot. Bonds1

About 1,1,1-trifluoro-3-methylbutan-2-amine;hydrochloride

1,1,1-trifluoro-3-methylbutan-2-amine;hydrochloride (PubChem CID 46942220) has the molecular formula C5H11ClF3N and a molecular weight of 177.60 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methylbutan-2-amine;hydrochloride.

Molecular Properties

Compound Name1,1,1-trifluoro-3-methylbutan-2-amine;hydrochloride
PubChem CID46942220
Molecular FormulaC5H11ClF3N
Molecular Weight177.60 g/mol
Exact Mass177.05
IUPAC Name1,1,1-trifluoro-3-methylbutan-2-amine;hydrochloride
SMILESCC(C)C(N)C(F)(F)F.Cl
InChIInChI=1S/C5H10F3N.ClH/c1-3(2)4(9)5(6,7)8;/h3-4H,9H2,1-2H3;1H
InChIKeyWBDZKNFDWWBZJN-UHFFFAOYSA-N
XLogP1.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.60
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-methylbutan-2-amine;hydrochloride?
The IUPAC name of 1,1,1-trifluoro-3-methylbutan-2-amine;hydrochloride (CID 46942220) is 1,1,1-trifluoro-3-methylbutan-2-amine;hydrochloride.
What is the SMILES notation for 1,1,1-trifluoro-3-methylbutan-2-amine;hydrochloride?
The canonical SMILES for 1,1,1-trifluoro-3-methylbutan-2-amine;hydrochloride is CC(C)C(N)C(F)(F)F.Cl.
What is the InChIKey of 1,1,1-trifluoro-3-methylbutan-2-amine;hydrochloride?
The InChIKey is WBDZKNFDWWBZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10F3N.ClH/c1-3(2)4(9)5(6,7)8;/h3-4H,9H2,1-2H3;1H.
What are the key properties of 1,1,1-trifluoro-3-methylbutan-2-amine;hydrochloride?
1,1,1-trifluoro-3-methylbutan-2-amine;hydrochloride has a molecular weight of 177.60 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-methylbutan-2-amine;hydrochloride is sourced from PubChem (CID 46942220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).