3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile

Name: 3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₇H₁₅FN₆O — CID 167821304

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile

SMILESCn1nnc(CNc2ccc(OCc3cccc(C#N)c3)c(F)c2)n1

InChIInChI=1S/C17H15FN6O/c1-24-22-17(21-23-24)10-20-14-5-6-16(15(18)8-14)25-11-13-4-2-3-12(7-13)9-19/h2-8,20H,10-11H2,1H3

InChIKeyKKSYFCRIXASMMR-UHFFFAOYSA-N

MW338.35 g/mol

LogP2.41

Rot. Bonds6

About 3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile

3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile (PubChem CID 167821304) has the molecular formula C₁₇H₁₅FN₆O and a molecular weight of 338.35 g/mol. Its IUPAC name is 3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name	3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile
PubChem CID	167821304
Molecular Formula	C₁₇H₁₅FN₆O
Molecular Weight	338.35 g/mol
Exact Mass	338.13
IUPAC Name	3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile
SMILES	Cn1nnc(CNc2ccc(OCc3cccc(C#N)c3)c(F)c2)n1
InChI	InChI=1S/C17H15FN6O/c1-24-22-17(21-23-24)10-20-14-5-6-16(15(18)8-14)25-11-13-4-2-3-12(7-13)9-19/h2-8,20H,10-11H2,1H3
InChIKey	KKSYFCRIXASMMR-UHFFFAOYSA-N
XLogP	2.41
TPSA	88.65 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	25
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.35
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile?

The IUPAC name of 3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile (CID 167821304) is 3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile.

What is the SMILES notation for 3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile?

The canonical SMILES for 3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile is Cn1nnc(CNc2ccc(OCc3cccc(C#N)c3)c(F)c2)n1.

What is the InChIKey of 3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile?

The InChIKey is KKSYFCRIXASMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6O/c1-24-22-17(21-23-24)10-20-14-5-6-16(15(18)8-14)25-11-13-4-2-3-12(7-13)9-19/h2-8,20H,10-11H2,1H3.

What are the key properties of 3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile?

3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile has a molecular weight of 338.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 167821304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 167821304 — identifiers, structure, computed properties (public domain)

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