3-[[(2-tert-butyltetrazol-5-yl)methylamino]methyl]-4-fluorobenzoic acid

C14H18FN5O2 — CID 167829243

IUPAC3-[[(2-tert-butyltetrazol-5-yl)methylamino]methyl]-4-fluorobenzoic acid
SMILESCC(C)(C)n1nnc(CNCc2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C14H18FN5O2/c1-14(2,3)20-18-12(17-19-20)8-16-7-10-6-9(13(21)22)4-5-11(10)15/h4-6,16H,7-8H2,1-3H3,(H,21,22)
InChIKeyZQPLDOQFXMEYTM-UHFFFAOYSA-N
MW307.33 g/mol
LogP1.56
Rot. Bonds5

About 3-[[(2-tert-butyltetrazol-5-yl)methylamino]methyl]-4-fluorobenzoic acid

3-[[(2-tert-butyltetrazol-5-yl)methylamino]methyl]-4-fluorobenzoic acid (PubChem CID 167829243) has the molecular formula C14H18FN5O2 and a molecular weight of 307.33 g/mol. Its IUPAC name is 3-[[(2-tert-butyltetrazol-5-yl)methylamino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[(2-tert-butyltetrazol-5-yl)methylamino]methyl]-4-fluorobenzoic acid
PubChem CID167829243
Molecular FormulaC14H18FN5O2
Molecular Weight307.33 g/mol
Exact Mass307.14
IUPAC Name3-[[(2-tert-butyltetrazol-5-yl)methylamino]methyl]-4-fluorobenzoic acid
SMILESCC(C)(C)n1nnc(CNCc2cc(C(=O)O)ccc2F)n1
InChIInChI=1S/C14H18FN5O2/c1-14(2,3)20-18-12(17-19-20)8-16-7-10-6-9(13(21)22)4-5-11(10)15/h4-6,16H,7-8H2,1-3H3,(H,21,22)
InChIKeyZQPLDOQFXMEYTM-UHFFFAOYSA-N
XLogP1.56
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2-tert-butyltetrazol-5-yl)methylamino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[(2-tert-butyltetrazol-5-yl)methylamino]methyl]-4-fluorobenzoic acid (CID 167829243) is 3-[[(2-tert-butyltetrazol-5-yl)methylamino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[(2-tert-butyltetrazol-5-yl)methylamino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[(2-tert-butyltetrazol-5-yl)methylamino]methyl]-4-fluorobenzoic acid is CC(C)(C)n1nnc(CNCc2cc(C(=O)O)ccc2F)n1.
What is the InChIKey of 3-[[(2-tert-butyltetrazol-5-yl)methylamino]methyl]-4-fluorobenzoic acid?
The InChIKey is ZQPLDOQFXMEYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O2/c1-14(2,3)20-18-12(17-19-20)8-16-7-10-6-9(13(21)22)4-5-11(10)15/h4-6,16H,7-8H2,1-3H3,(H,21,22).
What are the key properties of 3-[[(2-tert-butyltetrazol-5-yl)methylamino]methyl]-4-fluorobenzoic acid?
3-[[(2-tert-butyltetrazol-5-yl)methylamino]methyl]-4-fluorobenzoic acid has a molecular weight of 307.33 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-tert-butyltetrazol-5-yl)methylamino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 167829243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).