N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphinothioyl]pentan-1-amine

C14H21F3NO2PS — CID 56666818

IUPACN-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphinothioyl]pentan-1-amine
SMILESCCCCCNP(=S)(OCC)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H21F3NO2PS/c1-3-5-6-11-18-21(22,19-4-2)20-13-9-7-12(8-10-13)14(15,16)17/h7-10H,3-6,11H2,1-2H3,(H,18,22)
InChIKeyVMTPXZSGGHBFAI-UHFFFAOYSA-N
MW355.36 g/mol
LogP5.12
Rot. Bonds9

About N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphinothioyl]pentan-1-amine

N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphinothioyl]pentan-1-amine (PubChem CID 56666818) has the molecular formula C14H21F3NO2PS and a molecular weight of 355.36 g/mol. Its IUPAC name is N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphinothioyl]pentan-1-amine.

Molecular Properties

Compound NameN-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphinothioyl]pentan-1-amine
PubChem CID56666818
Molecular FormulaC14H21F3NO2PS
Molecular Weight355.36 g/mol
Exact Mass355.10
IUPAC NameN-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphinothioyl]pentan-1-amine
SMILESCCCCCNP(=S)(OCC)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H21F3NO2PS/c1-3-5-6-11-18-21(22,19-4-2)20-13-9-7-12(8-10-13)14(15,16)17/h7-10H,3-6,11H2,1-2H3,(H,18,22)
InChIKeyVMTPXZSGGHBFAI-UHFFFAOYSA-N
XLogP5.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.36
LogP ≤ 55.12
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]phosphinothioyl]pentan-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]phosphinothioyl]pentan-1-amine?
The IUPAC name of N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphinothioyl]pentan-1-amine (CID 56666818) is N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphinothioyl]pentan-1-amine.
What is the SMILES notation for N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphinothioyl]pentan-1-amine?
The canonical SMILES for N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphinothioyl]pentan-1-amine is CCCCCNP(=S)(OCC)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphinothioyl]pentan-1-amine?
The InChIKey is VMTPXZSGGHBFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3NO2PS/c1-3-5-6-11-18-21(22,19-4-2)20-13-9-7-12(8-10-13)14(15,16)17/h7-10H,3-6,11H2,1-2H3,(H,18,22).
What are the key properties of N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphinothioyl]pentan-1-amine?
N-[ethoxy-[4-(trifluoromethyl)phenoxy]phosphinothioyl]pentan-1-amine has a molecular weight of 355.36 g/mol, XLogP of 5.12, 9 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]phosphinothioyl]pentan-1-amine is sourced from PubChem (CID 56666818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).