3-[5-chloro-2-(ethylaminomethyl)-3-phenyl-6-(trifluoromethyl)phenyl]propanoic acid

C19H19ClF3NO2 — CID 174608001

IUPAC3-[5-chloro-2-(ethylaminomethyl)-3-phenyl-6-(trifluoromethyl)phenyl]propanoic acid
SMILESCCNCc1c(-c2ccccc2)cc(Cl)c(C(F)(F)F)c1CCC(=O)O
InChIInChI=1S/C19H19ClF3NO2/c1-2-24-11-15-13(8-9-17(25)26)18(19(21,22)23)16(20)10-14(15)12-6-4-3-5-7-12/h3-7,10,24H,2,8-9,11H2,1H3,(H,25,26)
InChIKeyKCZHJNNIQJEZHL-UHFFFAOYSA-N
MW385.81 g/mol
LogP5.15
Rot. Bonds7

About 3-[5-chloro-2-(ethylaminomethyl)-3-phenyl-6-(trifluoromethyl)phenyl]propanoic acid

3-[5-chloro-2-(ethylaminomethyl)-3-phenyl-6-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 174608001) has the molecular formula C19H19ClF3NO2 and a molecular weight of 385.81 g/mol. Its IUPAC name is 3-[5-chloro-2-(ethylaminomethyl)-3-phenyl-6-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-2-(ethylaminomethyl)-3-phenyl-6-(trifluoromethyl)phenyl]propanoic acid
PubChem CID174608001
Molecular FormulaC19H19ClF3NO2
Molecular Weight385.81 g/mol
Exact Mass385.11
IUPAC Name3-[5-chloro-2-(ethylaminomethyl)-3-phenyl-6-(trifluoromethyl)phenyl]propanoic acid
SMILESCCNCc1c(-c2ccccc2)cc(Cl)c(C(F)(F)F)c1CCC(=O)O
InChIInChI=1S/C19H19ClF3NO2/c1-2-24-11-15-13(8-9-17(25)26)18(19(21,22)23)16(20)10-14(15)12-6-4-3-5-7-12/h3-7,10,24H,2,8-9,11H2,1H3,(H,25,26)
InChIKeyKCZHJNNIQJEZHL-UHFFFAOYSA-N
XLogP5.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.81
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-(ethylaminomethyl)-3-phenyl-6-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[5-chloro-2-(ethylaminomethyl)-3-phenyl-6-(trifluoromethyl)phenyl]propanoic acid (CID 174608001) is 3-[5-chloro-2-(ethylaminomethyl)-3-phenyl-6-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-2-(ethylaminomethyl)-3-phenyl-6-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[5-chloro-2-(ethylaminomethyl)-3-phenyl-6-(trifluoromethyl)phenyl]propanoic acid is CCNCc1c(-c2ccccc2)cc(Cl)c(C(F)(F)F)c1CCC(=O)O.
What is the InChIKey of 3-[5-chloro-2-(ethylaminomethyl)-3-phenyl-6-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is KCZHJNNIQJEZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3NO2/c1-2-24-11-15-13(8-9-17(25)26)18(19(21,22)23)16(20)10-14(15)12-6-4-3-5-7-12/h3-7,10,24H,2,8-9,11H2,1H3,(H,25,26).
What are the key properties of 3-[5-chloro-2-(ethylaminomethyl)-3-phenyl-6-(trifluoromethyl)phenyl]propanoic acid?
3-[5-chloro-2-(ethylaminomethyl)-3-phenyl-6-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 385.81 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-(ethylaminomethyl)-3-phenyl-6-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 174608001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).