4-[(2,2-difluoro-3-hydroxypropyl)amino]-3-hydroxybutanoic acid

C7H13F2NO4 — CID 106178195

IUPAC4-[(2,2-difluoro-3-hydroxypropyl)amino]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CNCC(F)(F)CO
InChIInChI=1S/C7H13F2NO4/c8-7(9,4-11)3-10-2-5(12)1-6(13)14/h5,10-12H,1-4H2,(H,13,14)
InChIKeyYIIHWCZMLDEINB-UHFFFAOYSA-N
MW213.18 g/mol
LogP-0.96
Rot. Bonds7

About 4-[(2,2-difluoro-3-hydroxypropyl)amino]-3-hydroxybutanoic acid

4-[(2,2-difluoro-3-hydroxypropyl)amino]-3-hydroxybutanoic acid (PubChem CID 106178195) has the molecular formula C7H13F2NO4 and a molecular weight of 213.18 g/mol. Its IUPAC name is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-3-hydroxybutanoic acid
PubChem CID106178195
Molecular FormulaC7H13F2NO4
Molecular Weight213.18 g/mol
Exact Mass213.08
IUPAC Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-3-hydroxybutanoic acid
SMILESO=C(O)CC(O)CNCC(F)(F)CO
InChIInChI=1S/C7H13F2NO4/c8-7(9,4-11)3-10-2-5(12)1-6(13)14/h5,10-12H,1-4H2,(H,13,14)
InChIKeyYIIHWCZMLDEINB-UHFFFAOYSA-N
XLogP-0.96
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.18
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,2-difluoro-3-hydroxypropyl)amino]butan-2-ol
CID 106176261
3-(2,2-difluoroethylamino)-2,2-difluoropropan-1-ol
CID 106176446
5-[(2,2-difluoro-3-hydroxypropyl)amino]pentanoic acid
CID 106178221
4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-hydroxybutanoic acid
CID 106178077
4-(2,2-dimethylheptylamino)-3-hydroxybutanoic acid
CID 103259123
3-hydroxy-4-(prop-2-ynylamino)butanoic acid
CID 103230585
3-(2,2-dimethoxyethylamino)-2,2-difluoropropan-1-ol
CID 106172834
ethyl 3-hydroxy-4-(2,2,2-trifluoroethylamino)butanoate
CID 103235295
2,2-difluoro-3-[(2-hydroxy-3-octoxypropyl)amino]propan-1-ol
CID 106175962
2,2-difluoro-3-[[2-hydroxy-3-(4-methylcyclohexyl)oxypropyl]amino]propan-1-ol
CID 106176234
(3S)-3-hydroxy-4-(propan-2-ylamino)butanoic acid
CID 134164837
3-hydroxy-4-(octadecylamino)butanoic acid
CID 87708231

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-3-hydroxybutanoic acid?
The IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-3-hydroxybutanoic acid (CID 106178195) is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-3-hydroxybutanoic acid?
The canonical SMILES for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-3-hydroxybutanoic acid is O=C(O)CC(O)CNCC(F)(F)CO.
What is the InChIKey of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-3-hydroxybutanoic acid?
The InChIKey is YIIHWCZMLDEINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO4/c8-7(9,4-11)3-10-2-5(12)1-6(13)14/h5,10-12H,1-4H2,(H,13,14).
What are the key properties of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-3-hydroxybutanoic acid?
4-[(2,2-difluoro-3-hydroxypropyl)amino]-3-hydroxybutanoic acid has a molecular weight of 213.18 g/mol, XLogP of -0.96, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 106178195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).