(2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;5-chlorothiophene-2-sulfonyl chloride;5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide;methane;hydrochloride

C19H22Cl4F12N2O6S4 — CID 159664258

IUPAC(2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;5-chlorothiophene-2-sulfonyl chloride;5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide;methane;hydrochloride
SMILESC.Cl.N[C@H](CO)C(C(F)(F)F)C(F)(F)F.O=S(=O)(Cl)c1ccc(Cl)s1.O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C9H8ClF6NO3S2.C5H7F6NO.C4H2Cl2O2S2.CH4.ClH/c10-5-1-2-6(21-5)22(19,20)17-4(3-18)7(8(11,12)13)9(14,15)16;6-4(7,8)3(2(12)1-13)5(9,10)11;5-3-1-2-4(9-3)10(6,7)8;;/h1-2,4,7,17-18H,3H2;2-3,13H,1,12H2;1-2H;1H4;1H/t4-;2-;;;/m11.../s1
InChIKeyYAJMXFXRYYNDGF-PTIUZEDTSA-N
MW872.45 g/mol
LogP7.22
Rot. Bonds8

About (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;5-chlorothiophene-2-sulfonyl chloride;5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide;methane;hydrochloride

(2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;5-chlorothiophene-2-sulfonyl chloride;5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide;methane;hydrochloride (PubChem CID 159664258) has the molecular formula C19H22Cl4F12N2O6S4 and a molecular weight of 872.45 g/mol. Its IUPAC name is (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;5-chlorothiophene-2-sulfonyl chloride;5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide;methane;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;5-chlorothiophene-2-sulfonyl chloride;5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide;methane;hydrochloride
PubChem CID159664258
Molecular FormulaC19H22Cl4F12N2O6S4
Molecular Weight872.45 g/mol
Exact Mass869.89
IUPAC Name(2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;5-chlorothiophene-2-sulfonyl chloride;5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide;methane;hydrochloride
SMILESC.Cl.N[C@H](CO)C(C(F)(F)F)C(F)(F)F.O=S(=O)(Cl)c1ccc(Cl)s1.O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1
InChIInChI=1S/C9H8ClF6NO3S2.C5H7F6NO.C4H2Cl2O2S2.CH4.ClH/c10-5-1-2-6(21-5)22(19,20)17-4(3-18)7(8(11,12)13)9(14,15)16;6-4(7,8)3(2(12)1-13)5(9,10)11;5-3-1-2-4(9-3)10(6,7)8;;/h1-2,4,7,17-18H,3H2;2-3,13H,1,12H2;1-2H;1H4;1H/t4-;2-;;;/m11.../s1
InChIKeyYAJMXFXRYYNDGF-PTIUZEDTSA-N
XLogP7.22
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.45
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;5-chlorothiophene-2-sulfonyl chloride;5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide;methane;hydrochloride with MolForge

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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;5-chlorothiophene-2-sulfonyl chloride;5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide;methane;hydrochloride?
The IUPAC name of (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;5-chlorothiophene-2-sulfonyl chloride;5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide;methane;hydrochloride (CID 159664258) is (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;5-chlorothiophene-2-sulfonyl chloride;5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide;methane;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;5-chlorothiophene-2-sulfonyl chloride;5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide;methane;hydrochloride?
The canonical SMILES for (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;5-chlorothiophene-2-sulfonyl chloride;5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide;methane;hydrochloride is C.Cl.N[C@H](CO)C(C(F)(F)F)C(F)(F)F.O=S(=O)(Cl)c1ccc(Cl)s1.O=S(=O)(N[C@H](CO)C(C(F)(F)F)C(F)(F)F)c1ccc(Cl)s1.
What is the InChIKey of (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;5-chlorothiophene-2-sulfonyl chloride;5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide;methane;hydrochloride?
The InChIKey is YAJMXFXRYYNDGF-PTIUZEDTSA-N. The full InChI is InChI=1S/C9H8ClF6NO3S2.C5H7F6NO.C4H2Cl2O2S2.CH4.ClH/c10-5-1-2-6(21-5)22(19,20)17-4(3-18)7(8(11,12)13)9(14,15)16;6-4(7,8)3(2(12)1-13)5(9,10)11;5-3-1-2-4(9-3)10(6,7)8;;/h1-2,4,7,17-18H,3H2;2-3,13H,1,12H2;1-2H;1H4;1H/t4-;2-;;;/m11.../s1.
What are the key properties of (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;5-chlorothiophene-2-sulfonyl chloride;5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide;methane;hydrochloride?
(2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;5-chlorothiophene-2-sulfonyl chloride;5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide;methane;hydrochloride has a molecular weight of 872.45 g/mol, XLogP of 7.22, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;5-chlorothiophene-2-sulfonyl chloride;5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide;methane;hydrochloride is sourced from PubChem (CID 159664258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).