N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]-2-methylpropan-1-amine

C13H19F3NO3P — CID 56683742

IUPACN-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]-2-methylpropan-1-amine
SMILESCCOP(=O)(NCC(C)C)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H19F3NO3P/c1-4-19-21(18,17-9-10(2)3)20-12-7-5-11(6-8-12)13(14,15)16/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyKHDSQAFRZJSLOJ-UHFFFAOYSA-N
MW325.27 g/mol
LogP4.47
Rot. Bonds7

About N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]-2-methylpropan-1-amine

N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]-2-methylpropan-1-amine (PubChem CID 56683742) has the molecular formula C13H19F3NO3P and a molecular weight of 325.27 g/mol. Its IUPAC name is N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]-2-methylpropan-1-amine
PubChem CID56683742
Molecular FormulaC13H19F3NO3P
Molecular Weight325.27 g/mol
Exact Mass325.11
IUPAC NameN-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]-2-methylpropan-1-amine
SMILESCCOP(=O)(NCC(C)C)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H19F3NO3P/c1-4-19-21(18,17-9-10(2)3)20-12-7-5-11(6-8-12)13(14,15)16/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyKHDSQAFRZJSLOJ-UHFFFAOYSA-N
XLogP4.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]-2-methylpropan-1-amine?
The IUPAC name of N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]-2-methylpropan-1-amine (CID 56683742) is N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]-2-methylpropan-1-amine?
The canonical SMILES for N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]-2-methylpropan-1-amine is CCOP(=O)(NCC(C)C)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]-2-methylpropan-1-amine?
The InChIKey is KHDSQAFRZJSLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3NO3P/c1-4-19-21(18,17-9-10(2)3)20-12-7-5-11(6-8-12)13(14,15)16/h5-8,10H,4,9H2,1-3H3,(H,17,18).
What are the key properties of N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]-2-methylpropan-1-amine?
N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphoryl]-2-methylpropan-1-amine has a molecular weight of 325.27 g/mol, XLogP of 4.47, 7 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]-2-methylpropan-1-amine is sourced from PubChem (CID 56683742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).