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

C16H13ClFN3O — CID 30776452

IUPAC3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCc1ccc(-c2noc(CNc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C16H13ClFN3O/c1-10-2-4-11(5-3-10)16-20-15(22-21-16)9-19-12-6-7-14(18)13(17)8-12/h2-8,19H,9H2,1H3
InChIKeyHJPFFHLSNXVLGH-UHFFFAOYSA-N
MW317.75 g/mol
LogP4.45
Rot. Bonds4

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

3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 30776452) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID30776452
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC Name3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESCc1ccc(-c2noc(CNc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C16H13ClFN3O/c1-10-2-4-11(5-3-10)16-20-15(22-21-16)9-19-12-6-7-14(18)13(17)8-12/h2-8,19H,9H2,1H3
InChIKeyHJPFFHLSNXVLGH-UHFFFAOYSA-N
XLogP4.45
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-difluoroaniline
CID 51282441
3,4-dichloro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 112771036
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 55241131
1-(3-chloro-4-fluorophenyl)-3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]thiourea
CID 100760541
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63094288
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-propylaniline
CID 112796904
N-[[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60929102
N-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylaniline
CID 62716290
N-[2-fluoro-5-[[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methylamino]phenyl]acetamide
CID 55544423
5-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
CID 65286120
2-chloro-4-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 43052558
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 79258933

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 30776452) is 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is Cc1ccc(-c2noc(CNc3ccc(F)c(Cl)c3)n2)cc1.
What is the InChIKey of 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is HJPFFHLSNXVLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O/c1-10-2-4-11(5-3-10)16-20-15(22-21-16)9-19-12-6-7-14(18)13(17)8-12/h2-8,19H,9H2,1H3.
What are the key properties of 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 317.75 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline is sourced from PubChem (CID 30776452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).