3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid

C10H9FN4O2 — CID 82129491

IUPAC3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1)c1nn[nH]n1
InChIInChI=1S/C10H9FN4O2/c11-7-3-1-6(2-4-7)8(5-9(16)17)10-12-14-15-13-10/h1-4,8H,5H2,(H,16,17)(H,12,13,14,15)
InChIKeyOIDUWHBNUPHXPQ-UHFFFAOYSA-N
MW236.21 g/mol
LogP0.95
Rot. Bonds4

About 3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid

3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid (PubChem CID 82129491) has the molecular formula C10H9FN4O2 and a molecular weight of 236.21 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid
PubChem CID82129491
Molecular FormulaC10H9FN4O2
Molecular Weight236.21 g/mol
Exact Mass236.07
IUPAC Name3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid
SMILESO=C(O)CC(c1ccc(F)cc1)c1nn[nH]n1
InChIInChI=1S/C10H9FN4O2/c11-7-3-1-6(2-4-7)8(5-9(16)17)10-12-14-15-13-10/h1-4,8H,5H2,(H,16,17)(H,12,13,14,15)
InChIKeyOIDUWHBNUPHXPQ-UHFFFAOYSA-N
XLogP0.95
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-(5-Benzhydryltetrazol-2-yl)octanoic acid
CID 10452263
9-(5-Benzhydryltetrazol-2-yl)nonanoic acid
CID 9977838
Ethyl alpha-(2H-5-tetrazolyl)phenylacetate
CID 10561537
(2S)-2-amino-3-[5-fluoro-2-[2-(2H-tetrazol-5-yl)ethyl]phenyl]propanoic acid
CID 57294129
(2S)-2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
CID 118499780
2-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
CID 118499781
(2S)-2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499875
2-[(1S)-2-(2-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499876
(2S)-2-[(2S)-2-(2H-tetrazol-5-yl)-2-[4-(trifluoromethyl)phenyl]ethyl]pentanoic acid
CID 118499913
(2S)-2-[(1S)-2-[4-(aminomethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118499949
2-[(1S)-2-[4-(aminomethyl)-3-fluorophenyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118499950
(2S)-2-[(1S)-2-(3-bromo-5-fluorophenyl)-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118505962

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid (CID 82129491) is 3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid is O=C(O)CC(c1ccc(F)cc1)c1nn[nH]n1.
What is the InChIKey of 3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid?
The InChIKey is OIDUWHBNUPHXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4O2/c11-7-3-1-6(2-4-7)8(5-9(16)17)10-12-14-15-13-10/h1-4,8H,5H2,(H,16,17)(H,12,13,14,15).
What are the key properties of 3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid?
3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid has a molecular weight of 236.21 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-(2H-tetrazol-5-yl)propanoic acid is sourced from PubChem (CID 82129491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).