[4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] 2-methylpropanoate

C12H11F3N4O2 — CID 24797877

IUPAC[4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(-n2nnnc2C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N4O2/c1-7(2)10(20)21-9-5-3-8(4-6-9)19-11(12(13,14)15)16-17-18-19/h3-7H,1-2H3
InChIKeySALPUFNIMSBBRD-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.24
Rot. Bonds3

About [4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] 2-methylpropanoate

[4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] 2-methylpropanoate (PubChem CID 24797877) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is [4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] 2-methylpropanoate
PubChem CID24797877
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name[4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc(-n2nnnc2C(F)(F)F)cc1
InChIInChI=1S/C12H11F3N4O2/c1-7(2)10(20)21-9-5-3-8(4-6-9)19-11(12(13,14)15)16-17-18-19/h3-7H,1-2H3
InChIKeySALPUFNIMSBBRD-UHFFFAOYSA-N
XLogP2.24
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-(4-propan-2-ylphenyl)-5-(trifluoromethyl)tetrazole
CID 15470711
4-[5-(trifluoromethyl)tetrazol-1-yl]phenol
CID 21197249
1-(4-propoxyphenyl)-5-(trifluoromethyl)tetrazole
CID 23117996
1-phenyl-5-(trifluoromethyl)tetrazole
CID 11206655
methyl 2-methoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzoate
CID 18464579
(2R)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 8971274
[2-chloro-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl 4-methylbenzoate
CID 54152245
2-hydroxy-5-[5-(trifluoromethyl)tetrazol-1-yl]benzaldehyde;4-[5-(trifluoromethyl)tetrazol-1-yl]phenol
CID 160565992
3-[5-(trifluoromethyl)tetrazol-1-yl]pyridine
CID 18922515
1-(3-bromo-4-methoxyphenyl)-5-(trifluoromethyl)tetrazole
CID 10947253
3-[5-(trifluoromethyl)tetrazol-1-yl]phenol
CID 178199956
2-[4-(5-tert-butyltetrazol-1-yl)phenyl]acetic acid
CID 55034253

Frequently Asked Questions

What is the IUPAC name of [4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] 2-methylpropanoate?
The IUPAC name of [4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] 2-methylpropanoate (CID 24797877) is [4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] 2-methylpropanoate is CC(C)C(=O)Oc1ccc(-n2nnnc2C(F)(F)F)cc1.
What is the InChIKey of [4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] 2-methylpropanoate?
The InChIKey is SALPUFNIMSBBRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c1-7(2)10(20)21-9-5-3-8(4-6-9)19-11(12(13,14)15)16-17-18-19/h3-7H,1-2H3.
What are the key properties of [4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] 2-methylpropanoate?
[4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] 2-methylpropanoate has a molecular weight of 300.24 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(trifluoromethyl)tetrazol-1-yl]phenyl] 2-methylpropanoate is sourced from PubChem (CID 24797877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).