5-(dimethylamino)-2-fluoro-4-propan-2-ylbenzoic acid

C12H16FNO2 — CID 162751811

IUPAC5-(dimethylamino)-2-fluoro-4-propan-2-ylbenzoic acid
SMILESCC(C)c1cc(F)c(C(=O)O)cc1N(C)C
InChIInChI=1S/C12H16FNO2/c1-7(2)8-5-10(13)9(12(15)16)6-11(8)14(3)4/h5-7H,1-4H3,(H,15,16)
InChIKeyABKUEJBZTJAGOZ-UHFFFAOYSA-N
MW225.26 g/mol
LogP2.71
Rot. Bonds3

About 5-(dimethylamino)-2-fluoro-4-propan-2-ylbenzoic acid

5-(dimethylamino)-2-fluoro-4-propan-2-ylbenzoic acid (PubChem CID 162751811) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 5-(dimethylamino)-2-fluoro-4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name5-(dimethylamino)-2-fluoro-4-propan-2-ylbenzoic acid
PubChem CID162751811
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name5-(dimethylamino)-2-fluoro-4-propan-2-ylbenzoic acid
SMILESCC(C)c1cc(F)c(C(=O)O)cc1N(C)C
InChIInChI=1S/C12H16FNO2/c1-7(2)8-5-10(13)9(12(15)16)6-11(8)14(3)4/h5-7H,1-4H3,(H,15,16)
InChIKeyABKUEJBZTJAGOZ-UHFFFAOYSA-N
XLogP2.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-chlorosulfonyl-2-fluoro-4-propan-2-ylbenzoic acid
CID 18188070
4-(1-aminoethyl)-2,5-difluorobenzoic acid
CID 117289743
2-fluoro-5-(1-hydroxyethyl)-4-methylbenzoic acid
CID 117287628
bis[4-(dimethylamino)-2,5-difluorophenyl]methanone
CID 56956390
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
4-fluoro-2-propan-2-ylbenzoic acid
CID 22101476
4-chloro-5-(2,3-dimethylbutanoyl)-2-fluorobenzoic acid
CID 139689216
2-chloro-3,4,5-tris(dimethylamino)benzoic acid
CID 139967998
2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183363
2,4-difluoro-5-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
CID 61455459
2-[1-(2-fluorophenyl)ethyl-methylamino]-5-methylbenzoic acid
CID 62984177
2-fluoro-5-[2-methylpropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699839

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-fluoro-4-propan-2-ylbenzoic acid?
The IUPAC name of 5-(dimethylamino)-2-fluoro-4-propan-2-ylbenzoic acid (CID 162751811) is 5-(dimethylamino)-2-fluoro-4-propan-2-ylbenzoic acid.
What is the SMILES notation for 5-(dimethylamino)-2-fluoro-4-propan-2-ylbenzoic acid?
The canonical SMILES for 5-(dimethylamino)-2-fluoro-4-propan-2-ylbenzoic acid is CC(C)c1cc(F)c(C(=O)O)cc1N(C)C.
What is the InChIKey of 5-(dimethylamino)-2-fluoro-4-propan-2-ylbenzoic acid?
The InChIKey is ABKUEJBZTJAGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-7(2)8-5-10(13)9(12(15)16)6-11(8)14(3)4/h5-7H,1-4H3,(H,15,16).
What are the key properties of 5-(dimethylamino)-2-fluoro-4-propan-2-ylbenzoic acid?
5-(dimethylamino)-2-fluoro-4-propan-2-ylbenzoic acid has a molecular weight of 225.26 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-fluoro-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 162751811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).