(2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid

C16H18ClF3N2O3 — CID 67531076

IUPAC(2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid
SMILESCCCCO[C@@H]([C@@H](Nc1ccc(C#N)c(Cl)c1C)C(=O)O)C(F)(F)F
InChIInChI=1S/C16H18ClF3N2O3/c1-3-4-7-25-14(16(18,19)20)13(15(23)24)22-11-6-5-10(8-21)12(17)9(11)2/h5-6,13-14,22H,3-4,7H2,1-2H3,(H,23,24)/t13-,14+/m1/s1
InChIKeyZDSJJHRUBLUFQR-KGLIPLIRSA-N
MW378.78 g/mol
LogP4.13
Rot. Bonds8

About (2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid

(2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid (PubChem CID 67531076) has the molecular formula C16H18ClF3N2O3 and a molecular weight of 378.78 g/mol. Its IUPAC name is (2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid
PubChem CID67531076
Molecular FormulaC16H18ClF3N2O3
Molecular Weight378.78 g/mol
Exact Mass378.10
IUPAC Name(2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid
SMILESCCCCO[C@@H]([C@@H](Nc1ccc(C#N)c(Cl)c1C)C(=O)O)C(F)(F)F
InChIInChI=1S/C16H18ClF3N2O3/c1-3-4-7-25-14(16(18,19)20)13(15(23)24)22-11-6-5-10(8-21)12(17)9(11)2/h5-6,13-14,22H,3-4,7H2,1-2H3,(H,23,24)/t13-,14+/m1/s1
InChIKeyZDSJJHRUBLUFQR-KGLIPLIRSA-N
XLogP4.13
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.78
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid?
The IUPAC name of (2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid (CID 67531076) is (2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for (2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for (2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid is CCCCO[C@@H]([C@@H](Nc1ccc(C#N)c(Cl)c1C)C(=O)O)C(F)(F)F.
What is the InChIKey of (2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid?
The InChIKey is ZDSJJHRUBLUFQR-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18ClF3N2O3/c1-3-4-7-25-14(16(18,19)20)13(15(23)24)22-11-6-5-10(8-21)12(17)9(11)2/h5-6,13-14,22H,3-4,7H2,1-2H3,(H,23,24)/t13-,14+/m1/s1.
What are the key properties of (2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid?
(2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid has a molecular weight of 378.78 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-butoxy-2-(3-chloro-4-cyano-2-methylanilino)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 67531076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).