2-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid

C11H9F3N4O2 — CID 151075749

IUPAC2-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(C(F)(F)F)cc1)c1nn[nH]n1
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)7-3-1-6(2-4-7)5-8(10(19)20)9-15-17-18-16-9/h1-4,8H,5H2,(H,19,20)(H,15,16,17,18)
InChIKeyMJBLWJZVYSGSTJ-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.63
Rot. Bonds4

About 2-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid

2-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 151075749) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is 2-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID151075749
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Name2-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(C(F)(F)F)cc1)c1nn[nH]n1
InChIInChI=1S/C11H9F3N4O2/c12-11(13,14)7-3-1-6(2-4-7)5-8(10(19)20)9-15-17-18-16-9/h1-4,8H,5H2,(H,19,20)(H,15,16,17,18)
InChIKeyMJBLWJZVYSGSTJ-UHFFFAOYSA-N
XLogP1.63
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[1-(2H-tetrazol-5-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 126799440
3-(4-propan-2-ylphenyl)-2-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 69108842
2-(2,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 83952854
2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 18948511
3-phenyl-2-[5-(trifluoromethyl)-2-pyridinyl]propanoic acid
CID 104571555
2-bromo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 75480705
(2S)-3-(4-ethylphenyl)-N-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)propanamide
CID 862574
N-(2-fluorophenyl)-3-(4-fluorophenyl)-2-(2H-tetrazol-5-yl)propanamide
CID 23800637
4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
CID 123953729
(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
(2R)-2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 122038148
(2S)-2-(ethylamino)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 175779531

Frequently Asked Questions

What is the IUPAC name of 2-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 151075749) is 2-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid is O=C(O)C(Cc1ccc(C(F)(F)F)cc1)c1nn[nH]n1.
What is the InChIKey of 2-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is MJBLWJZVYSGSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c12-11(13,14)7-3-1-6(2-4-7)5-8(10(19)20)9-15-17-18-16-9/h1-4,8H,5H2,(H,19,20)(H,15,16,17,18).
What are the key properties of 2-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid?
2-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 286.21 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-tetrazol-5-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 151075749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).