1-[1-[hydroxy(5,5,5-trifluoropentanoyl)amino]ethyl-propan-2-ylamino]ethyl-methylphosphinic acid

C13H26F3N2O4P — CID 59082881

IUPAC1-[1-[hydroxy(5,5,5-trifluoropentanoyl)amino]ethyl-propan-2-ylamino]ethyl-methylphosphinic acid
SMILESCC(C)N(C(C)N(O)C(=O)CCCC(F)(F)F)C(C)P(C)(=O)O
InChIInChI=1S/C13H26F3N2O4P/c1-9(2)17(11(4)23(5,21)22)10(3)18(20)12(19)7-6-8-13(14,15)16/h9-11,20H,6-8H2,1-5H3,(H,21,22)
InChIKeyGYSNVDAATRTWNM-UHFFFAOYSA-N
MW362.33 g/mol
LogP3.24
Rot. Bonds8

About 1-[1-[hydroxy(5,5,5-trifluoropentanoyl)amino]ethyl-propan-2-ylamino]ethyl-methylphosphinic acid

1-[1-[hydroxy(5,5,5-trifluoropentanoyl)amino]ethyl-propan-2-ylamino]ethyl-methylphosphinic acid (PubChem CID 59082881) has the molecular formula C13H26F3N2O4P and a molecular weight of 362.33 g/mol. Its IUPAC name is 1-[1-[hydroxy(5,5,5-trifluoropentanoyl)amino]ethyl-propan-2-ylamino]ethyl-methylphosphinic acid.

Molecular Properties

Compound Name1-[1-[hydroxy(5,5,5-trifluoropentanoyl)amino]ethyl-propan-2-ylamino]ethyl-methylphosphinic acid
PubChem CID59082881
Molecular FormulaC13H26F3N2O4P
Molecular Weight362.33 g/mol
Exact Mass362.16
IUPAC Name1-[1-[hydroxy(5,5,5-trifluoropentanoyl)amino]ethyl-propan-2-ylamino]ethyl-methylphosphinic acid
SMILESCC(C)N(C(C)N(O)C(=O)CCCC(F)(F)F)C(C)P(C)(=O)O
InChIInChI=1S/C13H26F3N2O4P/c1-9(2)17(11(4)23(5,21)22)10(3)18(20)12(19)7-6-8-13(14,15)16/h9-11,20H,6-8H2,1-5H3,(H,21,22)
InChIKeyGYSNVDAATRTWNM-UHFFFAOYSA-N
XLogP3.24
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[hydroxy(5,5,5-trifluoropentanoyl)amino]methylamino]methyl-methylphosphinic acid
CID 59082791
4-dimethylphosphoryl-N-hydroxy-N-propan-2-ylbutanamide
CID 142080859
N,N'-dihydroxy-N,N'-di(propan-2-yl)octanediamide
CID 23422571
methylphosphonic acid;bis(4,4,4-trifluorobutan-1-amine)
CID 171929841
5-amino-N-methyl-N-(3,3,3-trifluoropropyl)hexanamide
CID 82851778
7,7,7-trifluoro-3-propan-2-ylheptan-2-one
CID 115514587
7,7,7-trifluoro-1-(propan-2-ylamino)heptan-3-one
CID 116556500
cobalt;N-hydroxy-N-propan-2-yldecanamide
CID 88603876
methyl (2S)-2-[methyl(5,5,5-trifluoropentanoyl)amino]hex-5-enoate
CID 86622316
8,8,8-trifluoro-1-methoxy-2-methyloctan-4-one
CID 105123384
1-(6,6,6-trifluorohexan-2-yl)azetidine-3-carboxylic acid
CID 116536222
1-(ethylamino)-7,7,7-trifluoro-2-methylheptan-3-one
CID 116565331

Frequently Asked Questions

What is the IUPAC name of 1-[1-[hydroxy(5,5,5-trifluoropentanoyl)amino]ethyl-propan-2-ylamino]ethyl-methylphosphinic acid?
The IUPAC name of 1-[1-[hydroxy(5,5,5-trifluoropentanoyl)amino]ethyl-propan-2-ylamino]ethyl-methylphosphinic acid (CID 59082881) is 1-[1-[hydroxy(5,5,5-trifluoropentanoyl)amino]ethyl-propan-2-ylamino]ethyl-methylphosphinic acid.
What is the SMILES notation for 1-[1-[hydroxy(5,5,5-trifluoropentanoyl)amino]ethyl-propan-2-ylamino]ethyl-methylphosphinic acid?
The canonical SMILES for 1-[1-[hydroxy(5,5,5-trifluoropentanoyl)amino]ethyl-propan-2-ylamino]ethyl-methylphosphinic acid is CC(C)N(C(C)N(O)C(=O)CCCC(F)(F)F)C(C)P(C)(=O)O.
What is the InChIKey of 1-[1-[hydroxy(5,5,5-trifluoropentanoyl)amino]ethyl-propan-2-ylamino]ethyl-methylphosphinic acid?
The InChIKey is GYSNVDAATRTWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N2O4P/c1-9(2)17(11(4)23(5,21)22)10(3)18(20)12(19)7-6-8-13(14,15)16/h9-11,20H,6-8H2,1-5H3,(H,21,22).
What are the key properties of 1-[1-[hydroxy(5,5,5-trifluoropentanoyl)amino]ethyl-propan-2-ylamino]ethyl-methylphosphinic acid?
1-[1-[hydroxy(5,5,5-trifluoropentanoyl)amino]ethyl-propan-2-ylamino]ethyl-methylphosphinic acid has a molecular weight of 362.33 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[hydroxy(5,5,5-trifluoropentanoyl)amino]ethyl-propan-2-ylamino]ethyl-methylphosphinic acid is sourced from PubChem (CID 59082881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).