[3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid

C16H14BF3N4O2 — CID 158989582

IUPAC[3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid
SMILESCn1nnc(-c2cc(B(O)O)ccc2Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H14BF3N4O2/c1-24-22-15(21-23-24)14-9-13(17(25)26)6-5-11(14)7-10-3-2-4-12(8-10)16(18,19)20/h2-6,8-9,25-26H,7H2,1H3
InChIKeyRMWVHBMQIFADBK-UHFFFAOYSA-N
MW362.12 g/mol
LogP1.17
Rot. Bonds4

About [3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid

[3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid (PubChem CID 158989582) has the molecular formula C16H14BF3N4O2 and a molecular weight of 362.12 g/mol. Its IUPAC name is [3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid
PubChem CID158989582
Molecular FormulaC16H14BF3N4O2
Molecular Weight362.12 g/mol
Exact Mass362.12
IUPAC Name[3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid
SMILESCn1nnc(-c2cc(B(O)O)ccc2Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C16H14BF3N4O2/c1-24-22-15(21-23-24)14-9-13(17(25)26)6-5-11(14)7-10-3-2-4-12(8-10)16(18,19)20/h2-6,8-9,25-26H,7H2,1H3
InChIKeyRMWVHBMQIFADBK-UHFFFAOYSA-N
XLogP1.17
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.12
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid?
The IUPAC name of [3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid (CID 158989582) is [3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid?
The canonical SMILES for [3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid is Cn1nnc(-c2cc(B(O)O)ccc2Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of [3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid?
The InChIKey is RMWVHBMQIFADBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BF3N4O2/c1-24-22-15(21-23-24)14-9-13(17(25)26)6-5-11(14)7-10-3-2-4-12(8-10)16(18,19)20/h2-6,8-9,25-26H,7H2,1H3.
What are the key properties of [3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid?
[3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid has a molecular weight of 362.12 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methyltetrazol-5-yl)-4-[[3-(trifluoromethyl)phenyl]methyl]phenyl]boronic acid is sourced from PubChem (CID 158989582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).