3-[4-[1-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]furan-2-carboxylic acid

C20H16F3NO3 — CID 66787578

IUPAC3-[4-[1-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]furan-2-carboxylic acid
SMILESCC(Nc1ccc(-c2ccoc2C(=O)O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO3/c1-12(13-2-6-15(7-3-13)20(21,22)23)24-16-8-4-14(5-9-16)17-10-11-27-18(17)19(25)26/h2-12,24H,1H3,(H,25,26)
InChIKeyXHYBFBVPOPXICO-UHFFFAOYSA-N
MW375.35 g/mol
LogP5.84
Rot. Bonds5

About 3-[4-[1-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]furan-2-carboxylic acid

3-[4-[1-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]furan-2-carboxylic acid (PubChem CID 66787578) has the molecular formula C20H16F3NO3 and a molecular weight of 375.35 g/mol. Its IUPAC name is 3-[4-[1-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[4-[1-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]furan-2-carboxylic acid
PubChem CID66787578
Molecular FormulaC20H16F3NO3
Molecular Weight375.35 g/mol
Exact Mass375.11
IUPAC Name3-[4-[1-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]furan-2-carboxylic acid
SMILESCC(Nc1ccc(-c2ccoc2C(=O)O)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H16F3NO3/c1-12(13-2-6-15(7-3-13)20(21,22)23)24-16-8-4-14(5-9-16)17-10-11-27-18(17)19(25)26/h2-12,24H,1H3,(H,25,26)
InChIKeyXHYBFBVPOPXICO-UHFFFAOYSA-N
XLogP5.84
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.35
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]furan-2-carboxylic acid?
The IUPAC name of 3-[4-[1-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]furan-2-carboxylic acid (CID 66787578) is 3-[4-[1-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[4-[1-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[4-[1-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]furan-2-carboxylic acid is CC(Nc1ccc(-c2ccoc2C(=O)O)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[1-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]furan-2-carboxylic acid?
The InChIKey is XHYBFBVPOPXICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3/c1-12(13-2-6-15(7-3-13)20(21,22)23)24-16-8-4-14(5-9-16)17-10-11-27-18(17)19(25)26/h2-12,24H,1H3,(H,25,26).
What are the key properties of 3-[4-[1-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]furan-2-carboxylic acid?
3-[4-[1-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]furan-2-carboxylic acid has a molecular weight of 375.35 g/mol, XLogP of 5.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[4-(trifluoromethyl)phenyl]ethylamino]phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 66787578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).