3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid

C11H10FNO2 — CID 68845403

IUPAC3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid
SMILESCC(C)(C#N)c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C11H10FNO2/c1-11(2,6-13)8-3-7(10(14)15)4-9(12)5-8/h3-5H,1-2H3,(H,14,15)
InChIKeyZRRNVDGYTXXHDR-UHFFFAOYSA-N
MW207.20 g/mol
LogP2.33
Rot. Bonds2

About 3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid

3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid (PubChem CID 68845403) has the molecular formula C11H10FNO2 and a molecular weight of 207.20 g/mol. Its IUPAC name is 3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid
PubChem CID68845403
Molecular FormulaC11H10FNO2
Molecular Weight207.20 g/mol
Exact Mass207.07
IUPAC Name3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid
SMILESCC(C)(C#N)c1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C11H10FNO2/c1-11(2,6-13)8-3-7(10(14)15)4-9(12)5-8/h3-5H,1-2H3,(H,14,15)
InChIKeyZRRNVDGYTXXHDR-UHFFFAOYSA-N
XLogP2.33
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid?
The IUPAC name of 3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid (CID 68845403) is 3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid?
The canonical SMILES for 3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid is CC(C)(C#N)c1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid?
The InChIKey is ZRRNVDGYTXXHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO2/c1-11(2,6-13)8-3-7(10(14)15)4-9(12)5-8/h3-5H,1-2H3,(H,14,15).
What are the key properties of 3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid?
3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid has a molecular weight of 207.20 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanopropan-2-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 68845403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).