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

C13H17FN2O3 — CID 61185795

IUPAC4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)C(C)NC(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-7(2)8(3)15-13(19)16-11-6-9(14)4-5-10(11)12(17)18/h4-8H,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyXPZRXVPHBBEARL-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.69
Rot. Bonds4

About 4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid

4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid (PubChem CID 61185795) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
PubChem CID61185795
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
SMILESCC(C)C(C)NC(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-7(2)8(3)15-13(19)16-11-6-9(14)4-5-10(11)12(17)18/h4-8H,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyXPZRXVPHBBEARL-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

5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185797
2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid
CID 104829407
4-fluoro-2-(pentan-2-ylcarbamoylamino)benzoic acid
CID 61183430
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
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
CID 78839868
4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61157031
4-fluoro-2-(2-propylpentanoylamino)benzoic acid
CID 82984973
2-(2-aminobutanoylamino)-4-fluorobenzoic acid
CID 61156854
5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid
CID 62198977
2-chloro-4-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61398725

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid?
The IUPAC name of 4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid (CID 61185795) is 4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid is CC(C)C(C)NC(=O)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid?
The InChIKey is XPZRXVPHBBEARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-7(2)8(3)15-13(19)16-11-6-9(14)4-5-10(11)12(17)18/h4-8H,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid?
4-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 4-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid is sourced from PubChem (CID 61185795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).