2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid

C14H18FNO2 — CID 79686313

IUPAC2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid
SMILESCC(C)(C)C1CN(c2ccc(F)cc2C(=O)O)C1
InChIInChI=1S/C14H18FNO2/c1-14(2,3)9-7-16(8-9)12-5-4-10(15)6-11(12)13(17)18/h4-6,9H,7-8H2,1-3H3,(H,17,18)
InChIKeyNTHIBKSDDIQCKW-UHFFFAOYSA-N
MW251.30 g/mol
LogP3.01
Rot. Bonds2

About 2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid

2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid (PubChem CID 79686313) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid
PubChem CID79686313
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid
SMILESCC(C)(C)C1CN(c2ccc(F)cc2C(=O)O)C1
InChIInChI=1S/C14H18FNO2/c1-14(2,3)9-7-16(8-9)12-5-4-10(15)6-11(12)13(17)18/h4-6,9H,7-8H2,1-3H3,(H,17,18)
InChIKeyNTHIBKSDDIQCKW-UHFFFAOYSA-N
XLogP3.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-tert-butylpiperazin-1-yl)-5-fluorobenzoic acid
CID 61432838
3-(3-tert-butylazetidin-1-yl)naphthalene-2-carboxylic acid
CID 79690192
5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 43312941
2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686730
2-(3,6-dihydro-2H-pyridin-1-yl)-5-fluorobenzoic acid
CID 114411185
5-fluoro-2-thiomorpholin-4-ylbenzoic acid
CID 171782891
5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)benzoic acid
CID 63170206
2-(2,2-dimethylpropylamino)-5-fluorobenzoic acid
CID 63675024
2-bromo-4-(3-tert-butylpyrrolidin-1-yl)-3-fluorobenzoic acid
CID 107540467
5-fluoro-2-[4-(2-methylpropyl)piperazin-1-yl]benzoic acid
CID 62776916
2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid
CID 103499583
1-[5-fluoro-2-(3-phenylpyrrolidin-1-yl)phenyl]ethanone
CID 62132108

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid?
The IUPAC name of 2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid (CID 79686313) is 2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid.
What is the SMILES notation for 2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid?
The canonical SMILES for 2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid is CC(C)(C)C1CN(c2ccc(F)cc2C(=O)O)C1.
What is the InChIKey of 2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid?
The InChIKey is NTHIBKSDDIQCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-14(2,3)9-7-16(8-9)12-5-4-10(15)6-11(12)13(17)18/h4-6,9H,7-8H2,1-3H3,(H,17,18).
What are the key properties of 2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid?
2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid has a molecular weight of 251.30 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylazetidin-1-yl)-5-fluorobenzoic acid is sourced from PubChem (CID 79686313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).