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

C17H15FN6O — CID 167821304

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 Name3-[[2-fluoro-4-[(2-methyltetrazol-5-yl)methylamino]phenoxy]methyl]benzonitrile
PubChem CID167821304
Molecular FormulaC17H15FN6O
Molecular Weight338.35 g/mol
Exact Mass338.13
IUPAC Name3-[[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
XLogP2.41
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380602
3-[[4-(bromomethyl)-2-fluorophenoxy]methyl]benzonitrile
CID 107691629
3-[[2-fluoro-4-[[(3S,5R)-5-methyl-2-oxooxolan-3-yl]amino]phenoxy]methyl]benzonitrile
CID 97212911
4-fluoro-N-[(2-methyltetrazol-5-yl)methyl]aniline
CID 69215565
[3-fluoro-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methanol
CID 107690642
3-[[4-(methylamino)phenoxy]methyl]benzonitrile
CID 61026564
4-[[3-tert-butyl-5-[(4-cyano-2-fluorophenoxy)methyl]phenyl]methoxy]-3-fluorobenzonitrile
CID 156508177
N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-6-pyrrolidin-1-ylpyrazine-2-carboxamide
CID 166273150
2-[3-(carbamoylamino)pyrrolidin-1-yl]-N-[4-[(3-cyanophenyl)methoxy]-3-fluorophenyl]-2-oxoacetamide
CID 154807163
3-[(3,5-difluorophenoxy)methyl]benzonitrile
CID 62784850
3-[(3-bromo-4-methoxyanilino)methyl]benzonitrile
CID 63999071
3-fluoro-4-[(2-methyltetrazol-5-yl)methoxy]benzenesulfonyl chloride
CID 107041913

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).