2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid

C12H14FNO2 — CID 79686730

IUPAC2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid
SMILESCC1(C)CN(c2ccc(F)cc2C(=O)O)C1
InChIInChI=1S/C12H14FNO2/c1-12(2)6-14(7-12)10-4-3-8(13)5-9(10)11(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyTWKOVCJWLQLGJT-UHFFFAOYSA-N
MW223.25 g/mol
LogP2.37
Rot. Bonds2

About 2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid

2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid (PubChem CID 79686730) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is 2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid
PubChem CID79686730
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid
SMILESCC1(C)CN(c2ccc(F)cc2C(=O)O)C1
InChIInChI=1S/C12H14FNO2/c1-12(2)6-14(7-12)10-4-3-8(13)5-9(10)11(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)
InChIKeyTWKOVCJWLQLGJT-UHFFFAOYSA-N
XLogP2.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid?
The IUPAC name of 2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid (CID 79686730) is 2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid is CC1(C)CN(c2ccc(F)cc2C(=O)O)C1.
What is the InChIKey of 2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid?
The InChIKey is TWKOVCJWLQLGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2/c1-12(2)6-14(7-12)10-4-3-8(13)5-9(10)11(15)16/h3-5H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid?
2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid has a molecular weight of 223.25 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 79686730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).