3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)propane-1,2-diamine

C19H19F7N2O — CID 22960662

IUPAC3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)propane-1,2-diamine
SMILESCC(OCC(N)(CN)c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F7N2O/c1-11(29-10-17(28,9-27)13-2-4-16(20)5-3-13)12-6-14(18(21,22)23)8-15(7-12)19(24,25)26/h2-8,11H,9-10,27-28H2,1H3
InChIKeyZTBRTCAOVURXRE-UHFFFAOYSA-N
MW424.36 g/mol
LogP4.75
Rot. Bonds6

About 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)propane-1,2-diamine

3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)propane-1,2-diamine (PubChem CID 22960662) has the molecular formula C19H19F7N2O and a molecular weight of 424.36 g/mol. Its IUPAC name is 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)propane-1,2-diamine
PubChem CID22960662
Molecular FormulaC19H19F7N2O
Molecular Weight424.36 g/mol
Exact Mass424.14
IUPAC Name3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)propane-1,2-diamine
SMILESCC(OCC(N)(CN)c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C19H19F7N2O/c1-11(29-10-17(28,9-27)13-2-4-16(20)5-3-13)12-6-14(18(21,22)23)8-15(7-12)19(24,25)26/h2-8,11H,9-10,27-28H2,1H3
InChIKeyZTBRTCAOVURXRE-UHFFFAOYSA-N
XLogP4.75
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)propane-1,2-diamine?
The IUPAC name of 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)propane-1,2-diamine (CID 22960662) is 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)propane-1,2-diamine.
What is the SMILES notation for 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)propane-1,2-diamine?
The canonical SMILES for 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)propane-1,2-diamine is CC(OCC(N)(CN)c1ccc(F)cc1)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-(4-fluorophenyl)propane-1,2-diamine?
The InChIKey is ZTBRTCAOVURXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F7N2O/c1-11(29-10-17(28,9-27)13-2-4-16(20)5-3-13)12-6-14(18(21,22)23)8-15(7-12)19(24,25)26/h2-8,11H,9-10,27-28H2,1H3.
What are the key properties of 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)propane-1,2-diamine?
3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)propane-1,2-diamine has a molecular weight of 424.36 g/mol, XLogP of 4.75, 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-(4-fluorophenyl)propane-1,2-diamine is sourced from PubChem (CID 22960662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).