methyl 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate

C14H15F3N2O3 — CID 66980954

IUPACmethyl 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate
SMILESCOC(=O)C(Nc1ccc(C#N)c(C(F)(F)F)c1C)C(C)O
InChIInChI=1S/C14H15F3N2O3/c1-7-10(19-12(8(2)20)13(21)22-3)5-4-9(6-18)11(7)14(15,16)17/h4-5,8,12,19-20H,1-3H3
InChIKeyYOFOJRITXZMDFL-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.22
Rot. Bonds4

About methyl 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate

methyl 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate (PubChem CID 66980954) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is methyl 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate
PubChem CID66980954
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Namemethyl 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate
SMILESCOC(=O)C(Nc1ccc(C#N)c(C(F)(F)F)c1C)C(C)O
InChIInChI=1S/C14H15F3N2O3/c1-7-10(19-12(8(2)20)13(21)22-3)5-4-9(6-18)11(7)14(15,16)17/h4-5,8,12,19-20H,1-3H3
InChIKeyYOFOJRITXZMDFL-UHFFFAOYSA-N
XLogP2.22
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate?
The IUPAC name of methyl 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate (CID 66980954) is methyl 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate.
What is the SMILES notation for methyl 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate?
The canonical SMILES for methyl 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate is COC(=O)C(Nc1ccc(C#N)c(C(F)(F)F)c1C)C(C)O.
What is the InChIKey of methyl 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate?
The InChIKey is YOFOJRITXZMDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c1-7-10(19-12(8(2)20)13(21)22-3)5-4-9(6-18)11(7)14(15,16)17/h4-5,8,12,19-20H,1-3H3.
What are the key properties of methyl 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate?
methyl 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate has a molecular weight of 316.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-cyano-2-methyl-3-(trifluoromethyl)anilino]-3-hydroxybutanoate is sourced from PubChem (CID 66980954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).