1-[3,4-di(propan-2-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-amine

C22H28F3NO2 — CID 141213821

IUPAC1-[3,4-di(propan-2-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-amine
SMILESCC(C)Oc1ccc(C(N)CCc2ccc(C(F)(F)F)cc2)cc1OC(C)C
InChIInChI=1S/C22H28F3NO2/c1-14(2)27-20-12-8-17(13-21(20)28-15(3)4)19(26)11-7-16-5-9-18(10-6-16)22(23,24)25/h5-6,8-10,12-15,19H,7,11,26H2,1-4H3
InChIKeyAALOGQYPKNGZLA-UHFFFAOYSA-N
MW395.47 g/mol
LogP5.91
Rot. Bonds8

About 1-[3,4-di(propan-2-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-amine

1-[3,4-di(propan-2-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-amine (PubChem CID 141213821) has the molecular formula C22H28F3NO2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-[3,4-di(propan-2-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name1-[3,4-di(propan-2-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-amine
PubChem CID141213821
Molecular FormulaC22H28F3NO2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name1-[3,4-di(propan-2-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-amine
SMILESCC(C)Oc1ccc(C(N)CCc2ccc(C(F)(F)F)cc2)cc1OC(C)C
InChIInChI=1S/C22H28F3NO2/c1-14(2)27-20-12-8-17(13-21(20)28-15(3)4)19(26)11-7-16-5-9-18(10-6-16)22(23,24)25/h5-6,8-10,12-15,19H,7,11,26H2,1-4H3
InChIKeyAALOGQYPKNGZLA-UHFFFAOYSA-N
XLogP5.91
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3,4-di(propan-2-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-amine?
The IUPAC name of 1-[3,4-di(propan-2-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-amine (CID 141213821) is 1-[3,4-di(propan-2-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-amine.
What is the SMILES notation for 1-[3,4-di(propan-2-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-amine?
The canonical SMILES for 1-[3,4-di(propan-2-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-amine is CC(C)Oc1ccc(C(N)CCc2ccc(C(F)(F)F)cc2)cc1OC(C)C.
What is the InChIKey of 1-[3,4-di(propan-2-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-amine?
The InChIKey is AALOGQYPKNGZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO2/c1-14(2)27-20-12-8-17(13-21(20)28-15(3)4)19(26)11-7-16-5-9-18(10-6-16)22(23,24)25/h5-6,8-10,12-15,19H,7,11,26H2,1-4H3.
What are the key properties of 1-[3,4-di(propan-2-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-amine?
1-[3,4-di(propan-2-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-amine has a molecular weight of 395.47 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-di(propan-2-yloxy)phenyl]-3-[4-(trifluoromethyl)phenyl]propan-1-amine is sourced from PubChem (CID 141213821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).