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

C12H11ClF3N3O — CID 11483575

IUPAC(2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanamide
SMILESC[C@@H](C(N)=O)N(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H11ClF3N3O/c1-7(11(18)20)19(6-12(14,15)16)9-3-2-8(5-17)10(13)4-9/h2-4,7H,6H2,1H3,(H2,18,20)/t7-/m0/s1
InChIKeyGROREEURJLJZQO-ZETCQYMHSA-N
MW305.69 g/mol
LogP2.45
Rot. Bonds4

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

(2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanamide (PubChem CID 11483575) has the molecular formula C12H11ClF3N3O and a molecular weight of 305.69 g/mol. Its IUPAC name is (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanamide
PubChem CID11483575
Molecular FormulaC12H11ClF3N3O
Molecular Weight305.69 g/mol
Exact Mass305.05
IUPAC Name(2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanamide
SMILESC[C@@H](C(N)=O)N(CC(F)(F)F)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H11ClF3N3O/c1-7(11(18)20)19(6-12(14,15)16)9-3-2-8(5-17)10(13)4-9/h2-4,7H,6H2,1H3,(H2,18,20)/t7-/m0/s1
InChIKeyGROREEURJLJZQO-ZETCQYMHSA-N
XLogP2.45
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.69
LogP ≤ 52.45
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]propanamide?
The IUPAC name of (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanamide (CID 11483575) is (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanamide.
What is the SMILES notation for (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanamide?
The canonical SMILES for (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanamide is C[C@@H](C(N)=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]propanamide?
The InChIKey is GROREEURJLJZQO-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11ClF3N3O/c1-7(11(18)20)19(6-12(14,15)16)9-3-2-8(5-17)10(13)4-9/h2-4,7H,6H2,1H3,(H2,18,20)/t7-/m0/s1.
What are the key properties of (2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanamide?
(2S)-2-[3-chloro-4-cyano-N-(2,2,2-trifluoroethyl)anilino]propanamide has a molecular weight of 305.69 g/mol, XLogP of 2.45, 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]propanamide is sourced from PubChem (CID 11483575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).