6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-oxohexanoic acid

C10H17F2NO4 — CID 107478961

IUPAC6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N(CCO)CC(F)F
InChIInChI=1S/C10H17F2NO4/c11-8(12)7-13(5-6-14)9(15)3-1-2-4-10(16)17/h8,14H,1-7H2,(H,16,17)
InChIKeyKHAUEYPXWPLGBG-UHFFFAOYSA-N
MW253.24 g/mol
LogP0.72
Rot. Bonds9

About 6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-oxohexanoic acid

6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-oxohexanoic acid (PubChem CID 107478961) has the molecular formula C10H17F2NO4 and a molecular weight of 253.24 g/mol. Its IUPAC name is 6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
PubChem CID107478961
Molecular FormulaC10H17F2NO4
Molecular Weight253.24 g/mol
Exact Mass253.11
IUPAC Name6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N(CCO)CC(F)F
InChIInChI=1S/C10H17F2NO4/c11-8(12)7-13(5-6-14)9(15)3-1-2-4-10(16)17/h8,14H,1-7H2,(H,16,17)
InChIKeyKHAUEYPXWPLGBG-UHFFFAOYSA-N
XLogP0.72
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanedioic acid
CID 107841576
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-sulfanylacetamide
CID 107494882
N,N'-bis(2-hydroxyethyl)-N,N'-bis(2-hydroxypropyl)hexanediamide
CID 139337163
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3,3-dimethylbutanamide
CID 107483272
N-[3-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-oxopropyl]benzamide
CID 107482734
3-[decanoyl(2-hydroxyethyl)amino]propanoic acid
CID 132595707
(2S)-2-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanedioic acid
CID 107481827
N-(2-chloroethyl)-N-(2,2-difluoroethyl)octanamide
CID 107490939
6-[benzyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
CID 60948107
N,N-bis(2-hydroxyethyl)-7-methyloctanamide
CID 54230939
5-[hexadecyl(2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 4249271
N-(2,2-difluoroethyl)-2-(ethylamino)-N-(2-hydroxyethyl)acetamide
CID 107479472

Frequently Asked Questions

What is the IUPAC name of 6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-oxohexanoic acid?
The IUPAC name of 6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-oxohexanoic acid (CID 107478961) is 6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-oxohexanoic acid?
The canonical SMILES for 6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-oxohexanoic acid is O=C(O)CCCCC(=O)N(CCO)CC(F)F.
What is the InChIKey of 6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-oxohexanoic acid?
The InChIKey is KHAUEYPXWPLGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO4/c11-8(12)7-13(5-6-14)9(15)3-1-2-4-10(16)17/h8,14H,1-7H2,(H,16,17).
What are the key properties of 6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-oxohexanoic acid?
6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-oxohexanoic acid has a molecular weight of 253.24 g/mol, XLogP of 0.72, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,2-difluoroethyl(2-hydroxyethyl)amino]-6-oxohexanoic acid is sourced from PubChem (CID 107478961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).