2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid

C16H20FNO2 — CID 151501744

IUPAC2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid
SMILESCC(C)Cc1cc(C#N)c(F)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C16H20FNO2/c1-9(2)5-11-6-12(8-18)16(17)15(10(3)4)13(11)7-14(19)20/h6,9-10H,5,7H2,1-4H3,(H,19,20)
InChIKeyPQOKXEXEADXOBN-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.65
Rot. Bonds5

About 2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid

2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid (PubChem CID 151501744) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid
PubChem CID151501744
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Name2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid
SMILESCC(C)Cc1cc(C#N)c(F)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C16H20FNO2/c1-9(2)5-11-6-12(8-18)16(17)15(10(3)4)13(11)7-14(19)20/h6,9-10H,5,7H2,1-4H3,(H,19,20)
InChIKeyPQOKXEXEADXOBN-UHFFFAOYSA-N
XLogP3.65
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid?
The IUPAC name of 2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid (CID 151501744) is 2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid.
What is the SMILES notation for 2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid?
The canonical SMILES for 2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid is CC(C)Cc1cc(C#N)c(F)c(C(C)C)c1CC(=O)O.
What is the InChIKey of 2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid?
The InChIKey is PQOKXEXEADXOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-9(2)5-11-6-12(8-18)16(17)15(10(3)4)13(11)7-14(19)20/h6,9-10H,5,7H2,1-4H3,(H,19,20).
What are the key properties of 2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid?
2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid has a molecular weight of 277.34 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-3-fluoro-6-(2-methylpropyl)-2-propan-2-ylphenyl]acetic acid is sourced from PubChem (CID 151501744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).