1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine

C11H8F9NO3 — CID 139966129

IUPAC1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine
SMILESCC(N)c1ccc(OC(F)(F)F)c(OC(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C11H8F9NO3/c1-4(21)5-2-3-6(22-9(12,13)14)8(24-11(18,19)20)7(5)23-10(15,16)17/h2-4H,21H2,1H3
InChIKeyBCLORFLGHPHWPG-UHFFFAOYSA-N
MW373.17 g/mol
LogP4.40
Rot. Bonds4

About 1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine

1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine (PubChem CID 139966129) has the molecular formula C11H8F9NO3 and a molecular weight of 373.17 g/mol. Its IUPAC name is 1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine
PubChem CID139966129
Molecular FormulaC11H8F9NO3
Molecular Weight373.17 g/mol
Exact Mass373.04
IUPAC Name1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine
SMILESCC(N)c1ccc(OC(F)(F)F)c(OC(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C11H8F9NO3/c1-4(21)5-2-3-6(22-9(12,13)14)8(24-11(18,19)20)7(5)23-10(15,16)17/h2-4H,21H2,1H3
InChIKeyBCLORFLGHPHWPG-UHFFFAOYSA-N
XLogP4.40
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.17
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine?
The IUPAC name of 1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine (CID 139966129) is 1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine?
The canonical SMILES for 1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine is CC(N)c1ccc(OC(F)(F)F)c(OC(F)(F)F)c1OC(F)(F)F.
What is the InChIKey of 1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine?
The InChIKey is BCLORFLGHPHWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F9NO3/c1-4(21)5-2-3-6(22-9(12,13)14)8(24-11(18,19)20)7(5)23-10(15,16)17/h2-4H,21H2,1H3.
What are the key properties of 1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine?
1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine has a molecular weight of 373.17 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3,4-tris(trifluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 139966129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).