5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid

C13H17FN2O3 — CID 61185797

IUPAC5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)C(C)NC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-7(2)8(3)15-13(19)16-11-5-4-9(14)6-10(11)12(17)18/h4-8H,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyTUTREURZYOAAAO-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.69
Rot. Bonds4

About 5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid

5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid (PubChem CID 61185797) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
PubChem CID61185797
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)C(C)NC(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-7(2)8(3)15-13(19)16-11-5-4-9(14)6-10(11)12(17)18/h4-8H,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyTUTREURZYOAAAO-UHFFFAOYSA-N
XLogP2.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185795
5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid
CID 62198977
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-fluorobenzoic acid
CID 82937403
2-(dicyclopropylmethylcarbamoylamino)-5-fluorobenzoic acid
CID 61481026
5-fluoro-2-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoylamino]benzoic acid
CID 61202309
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
CID 78839868
5-fluoro-2-[1-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]benzoic acid
CID 106283385
2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid
CID 104829407
5-fluoro-2-(2-propan-2-yloxyethylcarbamoylamino)benzoic acid
CID 104763722
2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid
CID 112547816
5-fluoro-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198695
5-fluoro-2-(4-methylpentanoylamino)benzoic acid
CID 28544126

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid (CID 61185797) is 5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid is CC(C)C(C)NC(=O)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is TUTREURZYOAAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-7(2)8(3)15-13(19)16-11-5-4-9(14)6-10(11)12(17)18/h4-8H,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid?
5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 268.29 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61185797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).