2-fluoro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid

C9H8FN5O2 — CID 107793526

IUPAC2-fluoro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid
SMILESCn1nnnc1Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C9H8FN5O2/c1-15-9(12-13-14-15)11-5-2-3-6(8(16)17)7(10)4-5/h2-4H,1H3,(H,16,17)(H,11,12,14)
InChIKeyJJNJPGOWXSIHQR-UHFFFAOYSA-N
MW237.19 g/mol
LogP0.79
Rot. Bonds3

About 2-fluoro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid

2-fluoro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid (PubChem CID 107793526) has the molecular formula C9H8FN5O2 and a molecular weight of 237.19 g/mol. Its IUPAC name is 2-fluoro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid
PubChem CID107793526
Molecular FormulaC9H8FN5O2
Molecular Weight237.19 g/mol
Exact Mass237.07
IUPAC Name2-fluoro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid
SMILESCn1nnnc1Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C9H8FN5O2/c1-15-9(12-13-14-15)11-5-2-3-6(8(16)17)7(10)4-5/h2-4H,1H3,(H,16,17)(H,11,12,14)
InChIKeyJJNJPGOWXSIHQR-UHFFFAOYSA-N
XLogP0.79
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid
CID 63152537
3-[(1-methyltetrazol-5-yl)amino]benzoic acid
CID 63151983
2-fluoro-4-(1-methyltetrazol-5-yl)oxybenzoic acid
CID 107677422
4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 114002149
2-fluoro-4-(hydroxyamino)benzoic acid
CID 142889242
2-fluoro-4-(1,2,4-thiadiazol-5-ylamino)benzoic acid
CID 107793344
4-[(2,5-dimethylpyrazole-3-carbonyl)amino]-2-fluorobenzoic acid
CID 103791549
4-(tert-butylamino)-2-fluorobenzoic acid
CID 66789371
4-[(4-ethyl-3-oxopyrazin-2-yl)amino]-2-fluorobenzoic acid
CID 107793302
2-fluoro-4-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]benzoic acid
CID 103791455
4-[(6-ethyl-2-methylpyrimidin-4-yl)amino]-2-fluorobenzoic acid
CID 107793441
4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2-fluorobenzoic acid
CID 103791396

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid?
The IUPAC name of 2-fluoro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid (CID 107793526) is 2-fluoro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid is Cn1nnnc1Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid?
The InChIKey is JJNJPGOWXSIHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN5O2/c1-15-9(12-13-14-15)11-5-2-3-6(8(16)17)7(10)4-5/h2-4H,1H3,(H,16,17)(H,11,12,14).
What are the key properties of 2-fluoro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid?
2-fluoro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid has a molecular weight of 237.19 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1-methyltetrazol-5-yl)amino]benzoic acid is sourced from PubChem (CID 107793526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).