5-(2,2-dimethylpropyl)-2-fluorobenzoic acid

C12H15FO2 — CID 115026901

IUPAC5-(2,2-dimethylpropyl)-2-fluorobenzoic acid
SMILESCC(C)(C)Cc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H15FO2/c1-12(2,3)7-8-4-5-10(13)9(6-8)11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyBTRREPKRFPVYAD-UHFFFAOYSA-N
MW210.25 g/mol
LogP3.11
Rot. Bonds2

About 5-(2,2-dimethylpropyl)-2-fluorobenzoic acid

5-(2,2-dimethylpropyl)-2-fluorobenzoic acid (PubChem CID 115026901) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-2-fluorobenzoic acid
PubChem CID115026901
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name5-(2,2-dimethylpropyl)-2-fluorobenzoic acid
SMILESCC(C)(C)Cc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C12H15FO2/c1-12(2,3)7-8-4-5-10(13)9(6-8)11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyBTRREPKRFPVYAD-UHFFFAOYSA-N
XLogP3.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-(chloromethyl)-2-fluorobenzoic acid
CID 112692924
2-fluoro-5-(2-hydroxyethyl)benzoic acid
CID 2774487
5-[2-(dimethylamino)ethyl]-2-fluorobenzoic acid
CID 105464870
2-fluoro-5-[(propan-2-ylamino)methyl]benzoic acid
CID 117222086
(3-carboxy-4-fluorophenyl)-oxosulfanium
CID 175352583
2-fluoro-5-(pentylsulfanylmethyl)benzoic acid
CID 107881450
5-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzoic acid
CID 107880683
2-fluoro-5-(heptoxymethyl)benzoic acid
CID 114012263
5-[2-(2-carboxyphenyl)-2-oxoethyl]-2-fluorobenzoic acid
CID 153291500
2-fluoro-5-[(3-fluoro-4-methylphenoxy)methyl]benzoic acid
CID 107881304
5-[(N-ethylanilino)methyl]-2-fluorobenzoic acid
CID 107880589
2-fluoro-5-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 107880974

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-2-fluorobenzoic acid?
The IUPAC name of 5-(2,2-dimethylpropyl)-2-fluorobenzoic acid (CID 115026901) is 5-(2,2-dimethylpropyl)-2-fluorobenzoic acid.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-2-fluorobenzoic acid?
The canonical SMILES for 5-(2,2-dimethylpropyl)-2-fluorobenzoic acid is CC(C)(C)Cc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-(2,2-dimethylpropyl)-2-fluorobenzoic acid?
The InChIKey is BTRREPKRFPVYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-12(2,3)7-8-4-5-10(13)9(6-8)11(14)15/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 5-(2,2-dimethylpropyl)-2-fluorobenzoic acid?
5-(2,2-dimethylpropyl)-2-fluorobenzoic acid has a molecular weight of 210.25 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-2-fluorobenzoic acid is sourced from PubChem (CID 115026901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).