N-[(3-ethynylphenyl)methyl]-2-fluoro-5-(2H-tetrazol-5-yl)aniline

C16H12FN5 — CID 86664860

IUPACN-[(3-ethynylphenyl)methyl]-2-fluoro-5-(2H-tetrazol-5-yl)aniline
SMILESC#Cc1cccc(CNc2cc(-c3nn[nH]n3)ccc2F)c1
InChIInChI=1S/C16H12FN5/c1-2-11-4-3-5-12(8-11)10-18-15-9-13(6-7-14(15)17)16-19-21-22-20-16/h1,3-9,18H,10H2,(H,19,20,21,22)
InChIKeyAULHAXSMFQFJLR-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.60
Rot. Bonds4

About N-[(3-ethynylphenyl)methyl]-2-fluoro-5-(2H-tetrazol-5-yl)aniline

N-[(3-ethynylphenyl)methyl]-2-fluoro-5-(2H-tetrazol-5-yl)aniline (PubChem CID 86664860) has the molecular formula C16H12FN5 and a molecular weight of 293.31 g/mol. Its IUPAC name is N-[(3-ethynylphenyl)methyl]-2-fluoro-5-(2H-tetrazol-5-yl)aniline.

Molecular Properties

Compound NameN-[(3-ethynylphenyl)methyl]-2-fluoro-5-(2H-tetrazol-5-yl)aniline
PubChem CID86664860
Molecular FormulaC16H12FN5
Molecular Weight293.31 g/mol
Exact Mass293.11
IUPAC NameN-[(3-ethynylphenyl)methyl]-2-fluoro-5-(2H-tetrazol-5-yl)aniline
SMILESC#Cc1cccc(CNc2cc(-c3nn[nH]n3)ccc2F)c1
InChIInChI=1S/C16H12FN5/c1-2-11-4-3-5-12(8-11)10-18-15-9-13(6-7-14(15)17)16-19-21-22-20-16/h1,3-9,18H,10H2,(H,19,20,21,22)
InChIKeyAULHAXSMFQFJLR-UHFFFAOYSA-N
XLogP2.60
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethynylphenyl)methyl]-2-fluoro-5-(2H-tetrazol-5-yl)aniline?
The IUPAC name of N-[(3-ethynylphenyl)methyl]-2-fluoro-5-(2H-tetrazol-5-yl)aniline (CID 86664860) is N-[(3-ethynylphenyl)methyl]-2-fluoro-5-(2H-tetrazol-5-yl)aniline.
What is the SMILES notation for N-[(3-ethynylphenyl)methyl]-2-fluoro-5-(2H-tetrazol-5-yl)aniline?
The canonical SMILES for N-[(3-ethynylphenyl)methyl]-2-fluoro-5-(2H-tetrazol-5-yl)aniline is C#Cc1cccc(CNc2cc(-c3nn[nH]n3)ccc2F)c1.
What is the InChIKey of N-[(3-ethynylphenyl)methyl]-2-fluoro-5-(2H-tetrazol-5-yl)aniline?
The InChIKey is AULHAXSMFQFJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN5/c1-2-11-4-3-5-12(8-11)10-18-15-9-13(6-7-14(15)17)16-19-21-22-20-16/h1,3-9,18H,10H2,(H,19,20,21,22).
What are the key properties of N-[(3-ethynylphenyl)methyl]-2-fluoro-5-(2H-tetrazol-5-yl)aniline?
N-[(3-ethynylphenyl)methyl]-2-fluoro-5-(2H-tetrazol-5-yl)aniline has a molecular weight of 293.31 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethynylphenyl)methyl]-2-fluoro-5-(2H-tetrazol-5-yl)aniline is sourced from PubChem (CID 86664860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).