5-cyano-2-fluoro-4-methyl-6-(2-methylpropylamino)-3-phenylphenolate

C18H18FN2O- — CID 86630819

IUPAC5-cyano-2-fluoro-4-methyl-6-(2-methylpropylamino)-3-phenylphenolate
SMILESCc1c(C#N)c(NCC(C)C)c([O-])c(F)c1-c1ccccc1
InChIInChI=1S/C18H19FN2O/c1-11(2)10-21-17-14(9-20)12(3)15(16(19)18(17)22)13-7-5-4-6-8-13/h4-8,11,21-22H,10H2,1-3H3/p-1
InChIKeySGNGYJWEKUTROL-UHFFFAOYSA-M
MW297.35 g/mol
LogP3.81
Rot. Bonds4

About 5-cyano-2-fluoro-4-methyl-6-(2-methylpropylamino)-3-phenylphenolate

5-cyano-2-fluoro-4-methyl-6-(2-methylpropylamino)-3-phenylphenolate (PubChem CID 86630819) has the molecular formula C18H18FN2O- and a molecular weight of 297.35 g/mol. Its IUPAC name is 5-cyano-2-fluoro-4-methyl-6-(2-methylpropylamino)-3-phenylphenolate.

Molecular Properties

Compound Name5-cyano-2-fluoro-4-methyl-6-(2-methylpropylamino)-3-phenylphenolate
PubChem CID86630819
Molecular FormulaC18H18FN2O-
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name5-cyano-2-fluoro-4-methyl-6-(2-methylpropylamino)-3-phenylphenolate
SMILESCc1c(C#N)c(NCC(C)C)c([O-])c(F)c1-c1ccccc1
InChIInChI=1S/C18H19FN2O/c1-11(2)10-21-17-14(9-20)12(3)15(16(19)18(17)22)13-7-5-4-6-8-13/h4-8,11,21-22H,10H2,1-3H3/p-1
InChIKeySGNGYJWEKUTROL-UHFFFAOYSA-M
XLogP3.81
TPSA58.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-fluoro-4-methyl-6-(2-methylpropylamino)-3-phenylphenolate?
The IUPAC name of 5-cyano-2-fluoro-4-methyl-6-(2-methylpropylamino)-3-phenylphenolate (CID 86630819) is 5-cyano-2-fluoro-4-methyl-6-(2-methylpropylamino)-3-phenylphenolate.
What is the SMILES notation for 5-cyano-2-fluoro-4-methyl-6-(2-methylpropylamino)-3-phenylphenolate?
The canonical SMILES for 5-cyano-2-fluoro-4-methyl-6-(2-methylpropylamino)-3-phenylphenolate is Cc1c(C#N)c(NCC(C)C)c([O-])c(F)c1-c1ccccc1.
What is the InChIKey of 5-cyano-2-fluoro-4-methyl-6-(2-methylpropylamino)-3-phenylphenolate?
The InChIKey is SGNGYJWEKUTROL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H19FN2O/c1-11(2)10-21-17-14(9-20)12(3)15(16(19)18(17)22)13-7-5-4-6-8-13/h4-8,11,21-22H,10H2,1-3H3/p-1.
What are the key properties of 5-cyano-2-fluoro-4-methyl-6-(2-methylpropylamino)-3-phenylphenolate?
5-cyano-2-fluoro-4-methyl-6-(2-methylpropylamino)-3-phenylphenolate has a molecular weight of 297.35 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-fluoro-4-methyl-6-(2-methylpropylamino)-3-phenylphenolate is sourced from PubChem (CID 86630819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).