3-methyl-1-(trifluoromethoxy)butan-2-amine;hydrochloride

C6H13ClF3NO — CID 139327187

IUPAC3-methyl-1-(trifluoromethoxy)butan-2-amine;hydrochloride
SMILESCC(C)C(N)COC(F)(F)F.Cl
InChIInChI=1S/C6H12F3NO.ClH/c1-4(2)5(10)3-11-6(7,8)9;/h4-5H,3,10H2,1-2H3;1H
InChIKeyZBUBBMOOIKDRSJ-UHFFFAOYSA-N
MW207.62 g/mol
LogP1.93
Rot. Bonds3

About 3-methyl-1-(trifluoromethoxy)butan-2-amine;hydrochloride

3-methyl-1-(trifluoromethoxy)butan-2-amine;hydrochloride (PubChem CID 139327187) has the molecular formula C6H13ClF3NO and a molecular weight of 207.62 g/mol. Its IUPAC name is 3-methyl-1-(trifluoromethoxy)butan-2-amine;hydrochloride.

Molecular Properties

Compound Name3-methyl-1-(trifluoromethoxy)butan-2-amine;hydrochloride
PubChem CID139327187
Molecular FormulaC6H13ClF3NO
Molecular Weight207.62 g/mol
Exact Mass207.06
IUPAC Name3-methyl-1-(trifluoromethoxy)butan-2-amine;hydrochloride
SMILESCC(C)C(N)COC(F)(F)F.Cl
InChIInChI=1S/C6H12F3NO.ClH/c1-4(2)5(10)3-11-6(7,8)9;/h4-5H,3,10H2,1-2H3;1H
InChIKeyZBUBBMOOIKDRSJ-UHFFFAOYSA-N
XLogP1.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.62
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-methyl-1-(trifluoromethoxy)butan-2-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(trifluoromethoxy)butan-2-amine;hydrochloride?
The IUPAC name of 3-methyl-1-(trifluoromethoxy)butan-2-amine;hydrochloride (CID 139327187) is 3-methyl-1-(trifluoromethoxy)butan-2-amine;hydrochloride.
What is the SMILES notation for 3-methyl-1-(trifluoromethoxy)butan-2-amine;hydrochloride?
The canonical SMILES for 3-methyl-1-(trifluoromethoxy)butan-2-amine;hydrochloride is CC(C)C(N)COC(F)(F)F.Cl.
What is the InChIKey of 3-methyl-1-(trifluoromethoxy)butan-2-amine;hydrochloride?
The InChIKey is ZBUBBMOOIKDRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12F3NO.ClH/c1-4(2)5(10)3-11-6(7,8)9;/h4-5H,3,10H2,1-2H3;1H.
What are the key properties of 3-methyl-1-(trifluoromethoxy)butan-2-amine;hydrochloride?
3-methyl-1-(trifluoromethoxy)butan-2-amine;hydrochloride has a molecular weight of 207.62 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(trifluoromethoxy)butan-2-amine;hydrochloride is sourced from PubChem (CID 139327187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).