2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbutanoic acid

C9H17F2NO3 — CID 107480823

IUPAC2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(CCO)CC(F)F
InChIInChI=1S/C9H17F2NO3/c1-6(2)8(9(14)15)12(3-4-13)5-7(10)11/h6-8,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyPRTGIRUZQWEHOJ-UHFFFAOYSA-N
MW225.23 g/mol
LogP0.65
Rot. Bonds7

About 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbutanoic acid

2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbutanoic acid (PubChem CID 107480823) has the molecular formula C9H17F2NO3 and a molecular weight of 225.23 g/mol. Its IUPAC name is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbutanoic acid
PubChem CID107480823
Molecular FormulaC9H17F2NO3
Molecular Weight225.23 g/mol
Exact Mass225.12
IUPAC Name2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)N(CCO)CC(F)F
InChIInChI=1S/C9H17F2NO3/c1-6(2)8(9(14)15)12(3-4-13)5-7(10)11/h6-8,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyPRTGIRUZQWEHOJ-UHFFFAOYSA-N
XLogP0.65
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.23
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[bis(2-fluoroethyl)amino]-3-methylbutanoic acid
CID 54143768
(2S)-2-[bis(2,2,2-trifluoroethyl)amino]-3,3-dimethylbutanoic acid
CID 54348715
2-[Bis(2-fluoroethyl)amino]-3-methylbutanoic acid
CID 76106701
(2S)-2-[methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid
CID 134423704
(2S)-3-methyl-2-(2,2,2-trifluoro-N-methylacetamido)butanoic acid
CID 141456004
1-[Methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]cyclopropane-1-carboxylic acid
CID 145202543
2-[Methyl-(1,1,1-trifluoro-4-hydroxybutan-2-yl)amino]propanoic acid
CID 145202628
(2S)-4-hydroxy-2-[propyl(3,3,3-trifluoropropyl)amino]butanoic acid
CID 150946959
methyl (2S)-3-methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoate
CID 163557686
2-(Dimethylamino)-3-methylbutanal;2,2,2-trifluoroacetic acid
CID 175948969
3-Methyl-2-[methyl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 60891954
2-[Propan-2-yl(2,2,2-trifluoroethyl)amino]butanoic acid
CID 61604776

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbutanoic acid (CID 107480823) is 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbutanoic acid is CC(C)C(C(=O)O)N(CCO)CC(F)F.
What is the InChIKey of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbutanoic acid?
The InChIKey is PRTGIRUZQWEHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO3/c1-6(2)8(9(14)15)12(3-4-13)5-7(10)11/h6-8,13H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbutanoic acid?
2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbutanoic acid has a molecular weight of 225.23 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 107480823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).