(2-amino-3,4,5-trifluorophenyl)-butan-2-yloxyphosphinic acid

C10H13F3NO3P — CID 87269414

IUPAC(2-amino-3,4,5-trifluorophenyl)-butan-2-yloxyphosphinic acid
SMILESCCC(C)OP(=O)(O)c1cc(F)c(F)c(F)c1N
InChIInChI=1S/C10H13F3NO3P/c1-3-5(2)17-18(15,16)7-4-6(11)8(12)9(13)10(7)14/h4-5H,3,14H2,1-2H3,(H,15,16)
InChIKeyIIANYCXERUHWLT-UHFFFAOYSA-N
MW283.19 g/mol
LogP2.31
Rot. Bonds4

About (2-amino-3,4,5-trifluorophenyl)-butan-2-yloxyphosphinic acid

(2-amino-3,4,5-trifluorophenyl)-butan-2-yloxyphosphinic acid (PubChem CID 87269414) has the molecular formula C10H13F3NO3P and a molecular weight of 283.19 g/mol. Its IUPAC name is (2-amino-3,4,5-trifluorophenyl)-butan-2-yloxyphosphinic acid.

Molecular Properties

Compound Name(2-amino-3,4,5-trifluorophenyl)-butan-2-yloxyphosphinic acid
PubChem CID87269414
Molecular FormulaC10H13F3NO3P
Molecular Weight283.19 g/mol
Exact Mass283.06
IUPAC Name(2-amino-3,4,5-trifluorophenyl)-butan-2-yloxyphosphinic acid
SMILESCCC(C)OP(=O)(O)c1cc(F)c(F)c(F)c1N
InChIInChI=1S/C10H13F3NO3P/c1-3-5(2)17-18(15,16)7-4-6(11)8(12)9(13)10(7)14/h4-5H,3,14H2,1-2H3,(H,15,16)
InChIKeyIIANYCXERUHWLT-UHFFFAOYSA-N
XLogP2.31
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.19
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-amino-3,4,5-trifluorophenyl)-butan-2-yloxyphosphinic acid?
The IUPAC name of (2-amino-3,4,5-trifluorophenyl)-butan-2-yloxyphosphinic acid (CID 87269414) is (2-amino-3,4,5-trifluorophenyl)-butan-2-yloxyphosphinic acid.
What is the SMILES notation for (2-amino-3,4,5-trifluorophenyl)-butan-2-yloxyphosphinic acid?
The canonical SMILES for (2-amino-3,4,5-trifluorophenyl)-butan-2-yloxyphosphinic acid is CCC(C)OP(=O)(O)c1cc(F)c(F)c(F)c1N.
What is the InChIKey of (2-amino-3,4,5-trifluorophenyl)-butan-2-yloxyphosphinic acid?
The InChIKey is IIANYCXERUHWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3NO3P/c1-3-5(2)17-18(15,16)7-4-6(11)8(12)9(13)10(7)14/h4-5H,3,14H2,1-2H3,(H,15,16).
What are the key properties of (2-amino-3,4,5-trifluorophenyl)-butan-2-yloxyphosphinic acid?
(2-amino-3,4,5-trifluorophenyl)-butan-2-yloxyphosphinic acid has a molecular weight of 283.19 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-3,4,5-trifluorophenyl)-butan-2-yloxyphosphinic acid is sourced from PubChem (CID 87269414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).