(2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoic acid

C12H10ClF3N2O2 — CID 11426757

IUPAC(2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoic acid
SMILESC[C@@H](C(=O)O)N(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H10ClF3N2O2/c1-7(11(19)20)18(6-12(14,15)16)9-3-2-8(5-17)10(13)4-9/h2-4,7H,6H2,1H3,(H,19,20)/t7-/m0/s1
InChIKeyJFLGJKFJGCWVRY-ZETCQYMHSA-N
MW306.67 g/mol
LogP3.05
Rot. Bonds4

About (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoic acid

(2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoic acid (PubChem CID 11426757) has the molecular formula C12H10ClF3N2O2 and a molecular weight of 306.67 g/mol. Its IUPAC name is (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoic acid
PubChem CID11426757
Molecular FormulaC12H10ClF3N2O2
Molecular Weight306.67 g/mol
Exact Mass306.04
IUPAC Name(2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoic acid
SMILESC[C@@H](C(=O)O)N(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H10ClF3N2O2/c1-7(11(19)20)18(6-12(14,15)16)9-3-2-8(5-17)10(13)4-9/h2-4,7H,6H2,1H3,(H,19,20)/t7-/m0/s1
InChIKeyJFLGJKFJGCWVRY-ZETCQYMHSA-N
XLogP3.05
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.67
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoic acid?
The IUPAC name of (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoic acid (CID 11426757) is (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoic acid.
What is the SMILES notation for (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoic acid?
The canonical SMILES for (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoic acid is C[C@@H](C(=O)O)N(CC(F)(F)F)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoic acid?
The InChIKey is JFLGJKFJGCWVRY-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H10ClF3N2O2/c1-7(11(19)20)18(6-12(14,15)16)9-3-2-8(5-17)10(13)4-9/h2-4,7H,6H2,1H3,(H,19,20)/t7-/m0/s1.
What are the key properties of (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoic acid?
(2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoic acid has a molecular weight of 306.67 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanoic acid is sourced from PubChem (CID 11426757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).