2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid

C14H19FN2O3 — CID 104829407

IUPAC2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid
SMILESCC(NC(=O)Nc1cc(F)ccc1C(=O)O)C(C)(C)C
InChIInChI=1S/C14H19FN2O3/c1-8(14(2,3)4)16-13(20)17-11-7-9(15)5-6-10(11)12(18)19/h5-8H,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyYINHUUCIYUKQOP-UHFFFAOYSA-N
MW282.31 g/mol
LogP3.08
Rot. Bonds3

About 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid

2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid (PubChem CID 104829407) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid
PubChem CID104829407
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid
SMILESCC(NC(=O)Nc1cc(F)ccc1C(=O)O)C(C)(C)C
InChIInChI=1S/C14H19FN2O3/c1-8(14(2,3)4)16-13(20)17-11-7-9(15)5-6-10(11)12(18)19/h5-8H,1-4H3,(H,18,19)(H2,16,17,20)
InChIKeyYINHUUCIYUKQOP-UHFFFAOYSA-N
XLogP3.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 53.08
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
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
5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185797
2-(3,3-dimethylbutan-2-ylcarbamoylamino)-5-methoxybenzoic acid
CID 104829305
3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid
CID 104829282
4-fluoro-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61157031
4-fluoro-2-(2-propylpentanoylamino)benzoic acid
CID 82984973
5-(3,3-dimethylbutan-2-ylcarbamoylamino)-2-hydroxybenzoic acid
CID 104829215
2-(2-aminobutanoylamino)-4-fluorobenzoic acid
CID 61156854

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid?
The IUPAC name of 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid (CID 104829407) is 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid?
The canonical SMILES for 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid is CC(NC(=O)Nc1cc(F)ccc1C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid?
The InChIKey is YINHUUCIYUKQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-8(14(2,3)4)16-13(20)17-11-7-9(15)5-6-10(11)12(18)19/h5-8H,1-4H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid?
2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid has a molecular weight of 282.31 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutan-2-ylcarbamoylamino)-4-fluorobenzoic acid is sourced from PubChem (CID 104829407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).