3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid

C11H11FN4O2 — CID 104572725

IUPAC3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid
SMILESCn1nnnc1C(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C11H11FN4O2/c1-16-10(13-14-15-16)9(11(17)18)6-7-3-2-4-8(12)5-7/h2-5,9H,6H2,1H3,(H,17,18)
InChIKeyQCRMKAMWCWAFRB-UHFFFAOYSA-N
MW250.23 g/mol
LogP0.76
Rot. Bonds4

About 3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid

3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid (PubChem CID 104572725) has the molecular formula C11H11FN4O2 and a molecular weight of 250.23 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid
PubChem CID104572725
Molecular FormulaC11H11FN4O2
Molecular Weight250.23 g/mol
Exact Mass250.09
IUPAC Name3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid
SMILESCn1nnnc1C(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C11H11FN4O2/c1-16-10(13-14-15-16)9(11(17)18)6-7-3-2-4-8(12)5-7/h2-5,9H,6H2,1H3,(H,17,18)
InChIKeyQCRMKAMWCWAFRB-UHFFFAOYSA-N
XLogP0.76
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-fluorophenyl)-2-pyridin-4-ylpropanoic acid
CID 104572700
3-(3-fluorophenyl)-2-(3-methylpyrazin-2-yl)propanoic acid
CID 104572711
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506
3-(3-fluorophenyl)-2-(6-methoxypyrazin-2-yl)propanoic acid
CID 104572677
3-(3-fluorophenyl)-2-(6-propylpyrimidin-4-yl)propanoic acid
CID 104572729
2-[1-[(3-fluorophenyl)methyl]tetrazol-5-yl]acetic acid
CID 84758809
3-[[3-(3-fluorophenyl)-2-(5-methyltetrazol-1-yl)propanoyl]amino]-2-methylpropanoic acid
CID 119237695
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
2-(5-bromopyrimidin-4-yl)-3-(3-fluorophenyl)propanoic acid
CID 113428182
3-(3-fluorophenyl)-2-(2-methoxy-5-methylphenyl)propanoic acid
CID 82140408
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid?
The IUPAC name of 3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid (CID 104572725) is 3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid?
The canonical SMILES for 3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid is Cn1nnnc1C(Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of 3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid?
The InChIKey is QCRMKAMWCWAFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN4O2/c1-16-10(13-14-15-16)9(11(17)18)6-7-3-2-4-8(12)5-7/h2-5,9H,6H2,1H3,(H,17,18).
What are the key properties of 3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid?
3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid has a molecular weight of 250.23 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-(1-methyltetrazol-5-yl)propanoic acid is sourced from PubChem (CID 104572725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).