bis((2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide);hydrochloride

C8H15ClF6N4O4 — CID 158969435

IUPACbis((2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide);hydrochloride
SMILESCl.NC[C@](O)(C(N)=O)C(F)(F)F.NC[C@](O)(C(N)=O)C(F)(F)F
InChIInChI=1S/2C4H7F3N2O2.ClH/c2*5-4(6,7)3(11,1-8)2(9)10;/h2*11H,1,8H2,(H2,9,10);1H/t2*3-;/m00./s1
InChIKeyZABAXHHHFLGUEQ-QHTZZOMLSA-N
MW380.67 g/mol
LogP-2.13
Rot. Bonds4

About bis((2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide);hydrochloride

bis((2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide);hydrochloride (PubChem CID 158969435) has the molecular formula C8H15ClF6N4O4 and a molecular weight of 380.67 g/mol. Its IUPAC name is bis((2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide);hydrochloride.

Molecular Properties

Compound Namebis((2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide);hydrochloride
PubChem CID158969435
Molecular FormulaC8H15ClF6N4O4
Molecular Weight380.67 g/mol
Exact Mass380.07
IUPAC Namebis((2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide);hydrochloride
SMILESCl.NC[C@](O)(C(N)=O)C(F)(F)F.NC[C@](O)(C(N)=O)C(F)(F)F
InChIInChI=1S/2C4H7F3N2O2.ClH/c2*5-4(6,7)3(11,1-8)2(9)10;/h2*11H,1,8H2,(H2,9,10);1H/t2*3-;/m00./s1
InChIKeyZABAXHHHFLGUEQ-QHTZZOMLSA-N
XLogP-2.13
TPSA178.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.67
LogP ≤ 5-2.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide
CID 90424362
2,3-difluoro-2-hydroxypropanamide
CID 166508144
3-amino-1,1,1-trifluoro-2-methylpropan-2-ol;hydrochloride
CID 71757351
3-amino-2,2-dimethylpropanamide;dihydrochloride
CID 172704051
(3R)-3-(aminomethyl)-4,4,4-trifluoro-3-hydroxybutan-2-one;(2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide;1-[(5R)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;1-[(5S)-2,2-dimethyl-5-(trifluoromethyl)-1,3-oxazolidin-5-yl]ethanone;(3S)-3-hydroxy-4-oxopentanoic acid;(3R)-3-hydroxy-4-oxopentanoic acid;dihydrochloride
CID 160675614
guanidine;2,2,2-trifluoroacetic acid;hydrochloride
CID 18698242
[2-(bromomethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]oxy-trimethylsilane;2-(bromomethyl)-3,3,3-trifluoro-2-hydroxypropanamide;3-bromo-1,1,1-trifluoropropan-2-one
CID 157499736
2-hydroxy-2-(trifluoromethyl)but-3-ynamide
CID 21024133
2,2,3-trifluoro-3-hydroxybutanamide
CID 123215830
2-(15N)azanylacetamide;hydrochloride
CID 131708744
2,2-difluoropropane-1,3-diamine;hydrochloride
CID 19902651
2-hydroxy-4-(4-iodo-2-methoxyphenyl)-4-methyl-2-(trifluoromethyl)pentanamide
CID 141062161

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide);hydrochloride?
The IUPAC name of bis((2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide);hydrochloride (CID 158969435) is bis((2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide);hydrochloride.
What is the SMILES notation for bis((2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide);hydrochloride?
The canonical SMILES for bis((2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide);hydrochloride is Cl.NC[C@](O)(C(N)=O)C(F)(F)F.NC[C@](O)(C(N)=O)C(F)(F)F.
What is the InChIKey of bis((2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide);hydrochloride?
The InChIKey is ZABAXHHHFLGUEQ-QHTZZOMLSA-N. The full InChI is InChI=1S/2C4H7F3N2O2.ClH/c2*5-4(6,7)3(11,1-8)2(9)10;/h2*11H,1,8H2,(H2,9,10);1H/t2*3-;/m00./s1.
What are the key properties of bis((2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide);hydrochloride?
bis((2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide);hydrochloride has a molecular weight of 380.67 g/mol, XLogP of -2.13, 4 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-(aminomethyl)-3,3,3-trifluoro-2-hydroxypropanamide);hydrochloride is sourced from PubChem (CID 158969435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).