3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpropane-1,2-diamine

C19H20F6N2O — CID 22960663

IUPAC3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpropane-1,2-diamine
SMILESCC(OCC(N)(CN)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H20F6N2O/c1-12(28-11-17(27,10-26)14-5-3-2-4-6-14)13-7-15(18(20,21)22)9-16(8-13)19(23,24)25/h2-9,12H,10-11,26-27H2,1H3
InChIKeyAPTHQDJPCFCQNH-UHFFFAOYSA-N
MW406.37 g/mol
LogP4.61
Rot. Bonds6

About 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpropane-1,2-diamine

3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpropane-1,2-diamine (PubChem CID 22960663) has the molecular formula C19H20F6N2O and a molecular weight of 406.37 g/mol. Its IUPAC name is 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpropane-1,2-diamine
PubChem CID22960663
Molecular FormulaC19H20F6N2O
Molecular Weight406.37 g/mol
Exact Mass406.15
IUPAC Name3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpropane-1,2-diamine
SMILESCC(OCC(N)(CN)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H20F6N2O/c1-12(28-11-17(27,10-26)14-5-3-2-4-6-14)13-7-15(18(20,21)22)9-16(8-13)19(23,24)25/h2-9,12H,10-11,26-27H2,1H3
InChIKeyAPTHQDJPCFCQNH-UHFFFAOYSA-N
XLogP4.61
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpropane-1,2-diamine 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 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpropane-1,2-diamine?
The IUPAC name of 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpropane-1,2-diamine (CID 22960663) is 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpropane-1,2-diamine.
What is the SMILES notation for 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpropane-1,2-diamine?
The canonical SMILES for 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpropane-1,2-diamine is CC(OCC(N)(CN)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpropane-1,2-diamine?
The InChIKey is APTHQDJPCFCQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F6N2O/c1-12(28-11-17(27,10-26)14-5-3-2-4-6-14)13-7-15(18(20,21)22)9-16(8-13)19(23,24)25/h2-9,12H,10-11,26-27H2,1H3.
What are the key properties of 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpropane-1,2-diamine?
3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpropane-1,2-diamine has a molecular weight of 406.37 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylpropane-1,2-diamine is sourced from PubChem (CID 22960663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).