2-ethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]benzoic acid

C17H16F3NO2 — CID 20516650

IUPAC2-ethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]benzoic acid
SMILESCCc1cc(NCc2cccc(C(F)(F)F)c2)ccc1C(=O)O
InChIInChI=1S/C17H16F3NO2/c1-2-12-9-14(6-7-15(12)16(22)23)21-10-11-4-3-5-13(8-11)17(18,19)20/h3-9,21H,2,10H2,1H3,(H,22,23)
InChIKeyMEKLUNROTDAUGV-UHFFFAOYSA-N
MW323.31 g/mol
LogP4.58
Rot. Bonds5

About 2-ethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]benzoic acid

2-ethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]benzoic acid (PubChem CID 20516650) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-ethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]benzoic acid.

Molecular Properties

Compound Name2-ethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]benzoic acid
PubChem CID20516650
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name2-ethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]benzoic acid
SMILESCCc1cc(NCc2cccc(C(F)(F)F)c2)ccc1C(=O)O
InChIInChI=1S/C17H16F3NO2/c1-2-12-9-14(6-7-15(12)16(22)23)21-10-11-4-3-5-13(8-11)17(18,19)20/h3-9,21H,2,10H2,1H3,(H,22,23)
InChIKeyMEKLUNROTDAUGV-UHFFFAOYSA-N
XLogP4.58
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]benzoic acid?
The IUPAC name of 2-ethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]benzoic acid (CID 20516650) is 2-ethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]benzoic acid.
What is the SMILES notation for 2-ethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]benzoic acid?
The canonical SMILES for 2-ethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]benzoic acid is CCc1cc(NCc2cccc(C(F)(F)F)c2)ccc1C(=O)O.
What is the InChIKey of 2-ethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]benzoic acid?
The InChIKey is MEKLUNROTDAUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2/c1-2-12-9-14(6-7-15(12)16(22)23)21-10-11-4-3-5-13(8-11)17(18,19)20/h3-9,21H,2,10H2,1H3,(H,22,23).
What are the key properties of 2-ethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]benzoic acid?
2-ethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]benzoic acid has a molecular weight of 323.31 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[[3-(trifluoromethyl)phenyl]methylamino]benzoic acid is sourced from PubChem (CID 20516650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).