N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]butan-1-amine

C13H19F3NO3P — CID 56680414

IUPACN-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]butan-1-amine
SMILESCCCCNP(=O)(OCC)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H19F3NO3P/c1-3-5-10-17-21(18,19-4-2)20-12-8-6-11(7-9-12)13(14,15)16/h6-9H,3-5,10H2,1-2H3,(H,17,18)
InChIKeyRDOBNADAZHANBM-UHFFFAOYSA-N
MW325.27 g/mol
LogP4.62
Rot. Bonds8

About N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]butan-1-amine

N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]butan-1-amine (PubChem CID 56680414) has the molecular formula C13H19F3NO3P and a molecular weight of 325.27 g/mol. Its IUPAC name is N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]butan-1-amine.

Molecular Properties

Compound NameN-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]butan-1-amine
PubChem CID56680414
Molecular FormulaC13H19F3NO3P
Molecular Weight325.27 g/mol
Exact Mass325.11
IUPAC NameN-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]butan-1-amine
SMILESCCCCNP(=O)(OCC)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H19F3NO3P/c1-3-5-10-17-21(18,19-4-2)20-12-8-6-11(7-9-12)13(14,15)16/h6-9H,3-5,10H2,1-2H3,(H,17,18)
InChIKeyRDOBNADAZHANBM-UHFFFAOYSA-N
XLogP4.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]butan-1-amine?
The IUPAC name of N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]butan-1-amine (CID 56680414) is N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]butan-1-amine.
What is the SMILES notation for N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]butan-1-amine?
The canonical SMILES for N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]butan-1-amine is CCCCNP(=O)(OCC)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]butan-1-amine?
The InChIKey is RDOBNADAZHANBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3NO3P/c1-3-5-10-17-21(18,19-4-2)20-12-8-6-11(7-9-12)13(14,15)16/h6-9H,3-5,10H2,1-2H3,(H,17,18).
What are the key properties of N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]butan-1-amine?
N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]butan-1-amine has a molecular weight of 325.27 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]butan-1-amine is sourced from PubChem (CID 56680414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).