4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid

C15H20FNO3 — CID 120688320

IUPAC4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid
SMILESCC(C)CC(C)(C)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H20FNO3/c1-9(2)8-15(3,4)14(20)17-12-7-10(13(18)19)5-6-11(12)16/h5-7,9H,8H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyKNWYNJXSTPGMPO-UHFFFAOYSA-N
MW281.33 g/mol
LogP3.53
Rot. Bonds5

About 4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid

4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid (PubChem CID 120688320) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid
PubChem CID120688320
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid
SMILESCC(C)CC(C)(C)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C15H20FNO3/c1-9(2)8-15(3,4)14(20)17-12-7-10(13(18)19)5-6-11(12)16/h5-7,9H,8H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyKNWYNJXSTPGMPO-UHFFFAOYSA-N
XLogP3.53
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120686899
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473
3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid
CID 79810234
3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120686917
4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid
CID 63000374
3-[[butan-2-yl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61196804
3-(3-chloropropanoylamino)-4-fluorobenzoic acid
CID 43700942
4-fluoro-3-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426143
4-fluoro-3-(2-phenylpropylamino)benzoic acid
CID 43728030
3-(1,1-difluoropropan-2-ylamino)-4-fluorobenzoic acid
CID 102868800
4-fluoro-3-(heptylamino)benzoic acid
CID 43728150
3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
CID 65042599

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid?
The IUPAC name of 4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid (CID 120688320) is 4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid?
The canonical SMILES for 4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid is CC(C)CC(C)(C)C(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid?
The InChIKey is KNWYNJXSTPGMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-9(2)8-15(3,4)14(20)17-12-7-10(13(18)19)5-6-11(12)16/h5-7,9H,8H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of 4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid?
4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid has a molecular weight of 281.33 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(2,2,4-trimethylpentanoylamino)benzoic acid is sourced from PubChem (CID 120688320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).