(2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;hydrochloride

C5H8ClF6NO — CID 86616001

IUPAC(2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;hydrochloride
SMILESCl.N[C@H](CO)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H7F6NO.ClH/c6-4(7,8)3(2(12)1-13)5(9,10)11;/h2-3,13H,1,12H2;1H/t2-;/m1./s1
InChIKeyXMDVECIYXBBJNB-HSHFZTNMSA-N
MW247.57 g/mol
LogP1.47
Rot. Bonds2

About (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;hydrochloride

(2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;hydrochloride (PubChem CID 86616001) has the molecular formula C5H8ClF6NO and a molecular weight of 247.57 g/mol. Its IUPAC name is (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;hydrochloride
PubChem CID86616001
Molecular FormulaC5H8ClF6NO
Molecular Weight247.57 g/mol
Exact Mass247.02
IUPAC Name(2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;hydrochloride
SMILESCl.N[C@H](CO)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H7F6NO.ClH/c6-4(7,8)3(2(12)1-13)5(9,10)11;/h2-3,13H,1,12H2;1H/t2-;/m1./s1
InChIKeyXMDVECIYXBBJNB-HSHFZTNMSA-N
XLogP1.47
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.57
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;hydrochloride?
The IUPAC name of (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;hydrochloride (CID 86616001) is (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;hydrochloride?
The canonical SMILES for (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;hydrochloride is Cl.N[C@H](CO)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;hydrochloride?
The InChIKey is XMDVECIYXBBJNB-HSHFZTNMSA-N. The full InChI is InChI=1S/C5H7F6NO.ClH/c6-4(7,8)3(2(12)1-13)5(9,10)11;/h2-3,13H,1,12H2;1H/t2-;/m1./s1.
What are the key properties of (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;hydrochloride?
(2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;hydrochloride has a molecular weight of 247.57 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;hydrochloride is sourced from PubChem (CID 86616001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).