4-amino-2-tert-butyl-3-fluorobenzoic acid

C11H14FNO2 — CID 118007713

IUPAC4-amino-2-tert-butyl-3-fluorobenzoic acid
SMILESCC(C)(C)c1c(C(=O)O)ccc(N)c1F
InChIInChI=1S/C11H14FNO2/c1-11(2,3)8-6(10(14)15)4-5-7(13)9(8)12/h4-5H,13H2,1-3H3,(H,14,15)
InChIKeyDYIJIULTZLACOI-UHFFFAOYSA-N
MW211.24 g/mol
LogP2.40
Rot. Bonds1

About 4-amino-2-tert-butyl-3-fluorobenzoic acid

4-amino-2-tert-butyl-3-fluorobenzoic acid (PubChem CID 118007713) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is 4-amino-2-tert-butyl-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-amino-2-tert-butyl-3-fluorobenzoic acid
PubChem CID118007713
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Name4-amino-2-tert-butyl-3-fluorobenzoic acid
SMILESCC(C)(C)c1c(C(=O)O)ccc(N)c1F
InChIInChI=1S/C11H14FNO2/c1-11(2,3)8-6(10(14)15)4-5-7(13)9(8)12/h4-5H,13H2,1-3H3,(H,14,15)
InChIKeyDYIJIULTZLACOI-UHFFFAOYSA-N
XLogP2.40
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2,3-ditert-butyl-4-methylbenzoic acid
CID 141044713
5-amino-3-fluoro-2,4-dimethylbenzoic acid
CID 84768923
2,3-ditert-butylbenzoic acid
CID 19875149
4-amino-2-[4-[4-(3-amino-6-carboxy-2-fluorophenyl)phenyl]sulfanylphenyl]-3-fluorobenzoic acid
CID 175846781
4-chloro-3-fluoro-2-(trifluoromethyl)benzoic acid
CID 54115095
3-tert-butyl-2-oxo-1H-pyridine-4-carboxylic acid
CID 82400523
2-amino-4-bromo-3-fluorobenzoic acid;ethane
CID 170732130
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
4-carbamoyl-3-fluoro-2-methylbenzoic acid
CID 165441853
3-amino-2-fluoro-4-hydroxybenzoic acid
CID 84653967
ethyl 4-amino-3-fluoro-2-methylbenzoate
CID 131583478
zinc bis(2,3-ditert-butyl-6-carboxyphenolate)
CID 87515016

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-tert-butyl-3-fluorobenzoic acid?
The IUPAC name of 4-amino-2-tert-butyl-3-fluorobenzoic acid (CID 118007713) is 4-amino-2-tert-butyl-3-fluorobenzoic acid.
What is the SMILES notation for 4-amino-2-tert-butyl-3-fluorobenzoic acid?
The canonical SMILES for 4-amino-2-tert-butyl-3-fluorobenzoic acid is CC(C)(C)c1c(C(=O)O)ccc(N)c1F.
What is the InChIKey of 4-amino-2-tert-butyl-3-fluorobenzoic acid?
The InChIKey is DYIJIULTZLACOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2/c1-11(2,3)8-6(10(14)15)4-5-7(13)9(8)12/h4-5H,13H2,1-3H3,(H,14,15).
What are the key properties of 4-amino-2-tert-butyl-3-fluorobenzoic acid?
4-amino-2-tert-butyl-3-fluorobenzoic acid has a molecular weight of 211.24 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-tert-butyl-3-fluorobenzoic acid is sourced from PubChem (CID 118007713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).