(2S)-2-[4-chloro-3-(trifluoromethoxy)anilino]propanoic acid

C10H9ClF3NO3 — CID 66782717

IUPAC(2S)-2-[4-chloro-3-(trifluoromethoxy)anilino]propanoic acid
SMILESC[C@H](Nc1ccc(Cl)c(OC(F)(F)F)c1)C(=O)O
InChIInChI=1S/C10H9ClF3NO3/c1-5(9(16)17)15-6-2-3-7(11)8(4-6)18-10(12,13)14/h2-5,15H,1H3,(H,16,17)/t5-/m0/s1
InChIKeyAPFBNYGUFPMFAU-YFKPBYRVSA-N
MW283.63 g/mol
LogP3.12
Rot. Bonds4

About (2S)-2-[4-chloro-3-(trifluoromethoxy)anilino]propanoic acid

(2S)-2-[4-chloro-3-(trifluoromethoxy)anilino]propanoic acid (PubChem CID 66782717) has the molecular formula C10H9ClF3NO3 and a molecular weight of 283.63 g/mol. Its IUPAC name is (2S)-2-[4-chloro-3-(trifluoromethoxy)anilino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-3-(trifluoromethoxy)anilino]propanoic acid
PubChem CID66782717
Molecular FormulaC10H9ClF3NO3
Molecular Weight283.63 g/mol
Exact Mass283.02
IUPAC Name(2S)-2-[4-chloro-3-(trifluoromethoxy)anilino]propanoic acid
SMILESC[C@H](Nc1ccc(Cl)c(OC(F)(F)F)c1)C(=O)O
InChIInChI=1S/C10H9ClF3NO3/c1-5(9(16)17)15-6-2-3-7(11)8(4-6)18-10(12,13)14/h2-5,15H,1H3,(H,16,17)/t5-/m0/s1
InChIKeyAPFBNYGUFPMFAU-YFKPBYRVSA-N
XLogP3.12
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.63
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-3-(trifluoromethoxy)anilino]propanoic acid?
The IUPAC name of (2S)-2-[4-chloro-3-(trifluoromethoxy)anilino]propanoic acid (CID 66782717) is (2S)-2-[4-chloro-3-(trifluoromethoxy)anilino]propanoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-3-(trifluoromethoxy)anilino]propanoic acid?
The canonical SMILES for (2S)-2-[4-chloro-3-(trifluoromethoxy)anilino]propanoic acid is C[C@H](Nc1ccc(Cl)c(OC(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S)-2-[4-chloro-3-(trifluoromethoxy)anilino]propanoic acid?
The InChIKey is APFBNYGUFPMFAU-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H9ClF3NO3/c1-5(9(16)17)15-6-2-3-7(11)8(4-6)18-10(12,13)14/h2-5,15H,1H3,(H,16,17)/t5-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-3-(trifluoromethoxy)anilino]propanoic acid?
(2S)-2-[4-chloro-3-(trifluoromethoxy)anilino]propanoic acid has a molecular weight of 283.63 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-3-(trifluoromethoxy)anilino]propanoic acid is sourced from PubChem (CID 66782717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).