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

C12H13ClFN3O — CID 86919594

IUPAC4-chloro-2-fluoro-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCCCc1noc(CNc2ccc(Cl)cc2F)n1
InChIInChI=1S/C12H13ClFN3O/c1-2-3-11-16-12(18-17-11)7-15-10-5-4-8(13)6-9(10)14/h4-6,15H,2-3,7H2,1H3
InChIKeyGMJBCYWEMOCVHO-UHFFFAOYSA-N
MW269.71 g/mol
LogP3.43
Rot. Bonds5

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

4-chloro-2-fluoro-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline (PubChem CID 86919594) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 4-chloro-2-fluoro-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-fluoro-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline
PubChem CID86919594
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name4-chloro-2-fluoro-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline
SMILESCCCc1noc(CNc2ccc(Cl)cc2F)n1
InChIInChI=1S/C12H13ClFN3O/c1-2-3-11-16-12(18-17-11)7-15-10-5-4-8(13)6-9(10)14/h4-6,15H,2-3,7H2,1H3
InChIKeyGMJBCYWEMOCVHO-UHFFFAOYSA-N
XLogP3.43
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The IUPAC name of 4-chloro-2-fluoro-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline (CID 86919594) is 4-chloro-2-fluoro-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-2-fluoro-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The canonical SMILES for 4-chloro-2-fluoro-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline is CCCc1noc(CNc2ccc(Cl)cc2F)n1.
What is the InChIKey of 4-chloro-2-fluoro-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
The InChIKey is GMJBCYWEMOCVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-2-3-11-16-12(18-17-11)7-15-10-5-4-8(13)6-9(10)14/h4-6,15H,2-3,7H2,1H3.
What are the key properties of 4-chloro-2-fluoro-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline?
4-chloro-2-fluoro-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline has a molecular weight of 269.71 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-N-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]aniline is sourced from PubChem (CID 86919594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).