4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline

C16H14FN3O — CID 47001465

IUPAC4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline
SMILESCc1ccc(Cc2nnc(-c3cc(N)ccc3F)o2)cc1
InChIInChI=1S/C16H14FN3O/c1-10-2-4-11(5-3-10)8-15-19-20-16(21-15)13-9-12(18)6-7-14(13)17/h2-7,9H,8,18H2,1H3
InChIKeyHTLSJWQRLFMUFL-UHFFFAOYSA-N
MW283.31 g/mol
LogP3.36
Rot. Bonds3

About 4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline

4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline (PubChem CID 47001465) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline.

Molecular Properties

Compound Name4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline
PubChem CID47001465
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline
SMILESCc1ccc(Cc2nnc(-c3cc(N)ccc3F)o2)cc1
InChIInChI=1S/C16H14FN3O/c1-10-2-4-11(5-3-10)8-15-19-20-16(21-15)13-9-12(18)6-7-14(13)17/h2-7,9H,8,18H2,1H3
InChIKeyHTLSJWQRLFMUFL-UHFFFAOYSA-N
XLogP3.36
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Nitro-phenyl)-5-phenyl-(1,3,4)oxadiazole
CID 577329
4,4'-(1,3,4-Oxadiazole-2,5-diyl)dianiline
CID 75505
2-[5-(4-Tert-butylphenyl)-1,3,4-oxadiazol-2-yl]aniline
CID 2799937
4-(5-Phenyl-1,3,4-oxadiazol-2-yl)aniline
CID 818368
2-(2-Fluorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 781492
N-{3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl}acetamide
CID 1231059
2-(4-Methylphenyl)-5-(4-nitrobenzyl)-1,3,4-oxadiazole
CID 16193671
4-[5-(4-Phenylphenyl)-1,3,4-oxadiazol-2-yl]aniline
CID 628602
N-{3-[5-(3-Propionylamino-phenyl)-[1,3,4]oxadiazol-2-yl]-phenyl}-propionamide
CID 1921194
4-[5-(3-Methylphenyl)-1,3,4-oxadiazol-2-yl]aniline
CID 974925
2,5-Bis(2-aminophenyl)-1,3,4-oxadiazole
CID 29650
4-(5-Methyl-1,3,4-oxadiazol-2-yl)aniline
CID 19542244

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline?
The IUPAC name of 4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline (CID 47001465) is 4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline.
What is the SMILES notation for 4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline?
The canonical SMILES for 4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline is Cc1ccc(Cc2nnc(-c3cc(N)ccc3F)o2)cc1.
What is the InChIKey of 4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline?
The InChIKey is HTLSJWQRLFMUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c1-10-2-4-11(5-3-10)8-15-19-20-16(21-15)13-9-12(18)6-7-14(13)17/h2-7,9H,8,18H2,1H3.
What are the key properties of 4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline?
4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline has a molecular weight of 283.31 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]aniline is sourced from PubChem (CID 47001465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).