4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid

C13H17FN2O3 — CID 61183430

IUPAC4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid
SMILESCCCC(C)NC(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-3-4-8(2)15-13(19)16-11-7-9(14)5-6-10(11)12(17)18/h5-8H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyMJAXYGVLULXOCC-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.83
Rot. Bonds5

About 4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid

4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid (PubChem CID 61183430) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid
PubChem CID61183430
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid
SMILESCCCC(C)NC(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-3-4-8(2)15-13(19)16-11-7-9(14)5-6-10(11)12(17)18/h5-8H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyMJAXYGVLULXOCC-UHFFFAOYSA-N
XLogP2.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-2-(2-propylpentanoylamino)benzoic acid
CID 82984973
4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185795
5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid
CID 62198977
2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid
CID 104829407
2-[(2-amino-3-methylbutanoyl)amino]-4-fluorobenzoic acid
CID 61158299
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-fluorobenzoic acid
CID 61158303
2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid
CID 78973510
4-fluoro-2-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid
CID 107014203
2-(2-aminobutanoylamino)-4-fluorobenzoic acid
CID 61156854
2-hydroxy-4-(pentan-2-ylcarbamoylamino)benzoic acid
CID 61183092
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-fluorobenzoic acid
CID 82937403
4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61157031

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid (CID 61183430) is 4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid is CCCC(C)NC(=O)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is MJAXYGVLULXOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-3-4-8(2)15-13(19)16-11-7-9(14)5-6-10(11)12(17)18/h5-8H,3-4H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid?
4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid has a molecular weight of 268.29 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61183430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).