6-chloro-N-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

C17H12ClF2N3O3 — CID 99630944

IUPAC6-chloro-N-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESFc1ccc(-c2noc(CNc3cc4c(cc3Cl)OCCO4)n2)cc1F
InChIInChI=1S/C17H12ClF2N3O3/c18-10-6-14-15(25-4-3-24-14)7-13(10)21-8-16-22-17(23-26-16)9-1-2-11(19)12(20)5-9/h1-2,5-7,21H,3-4,8H2
InChIKeyOLDLKQMHUQYGCF-UHFFFAOYSA-N
MW379.75 g/mol
LogP4.05
Rot. Bonds4

About 6-chloro-N-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

6-chloro-N-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 99630944) has the molecular formula C17H12ClF2N3O3 and a molecular weight of 379.75 g/mol. Its IUPAC name is 6-chloro-N-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-chloro-N-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID99630944
Molecular FormulaC17H12ClF2N3O3
Molecular Weight379.75 g/mol
Exact Mass379.05
IUPAC Name6-chloro-N-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESFc1ccc(-c2noc(CNc3cc4c(cc3Cl)OCCO4)n2)cc1F
InChIInChI=1S/C17H12ClF2N3O3/c18-10-6-14-15(25-4-3-24-14)7-13(10)21-8-16-22-17(23-26-16)9-1-2-11(19)12(20)5-9/h1-2,5-7,21H,3-4,8H2
InChIKeyOLDLKQMHUQYGCF-UHFFFAOYSA-N
XLogP4.05
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.75
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-5-amine
CID 47064339
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 55241131
6-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 99701593
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,5-difluoroaniline
CID 51282441
6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63667887
5-(2-chloroethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
CID 43658624
3-chloro-4-fluoro-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 30776452
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]-2-methylsulfanylaniline
CID 51253008
N-[[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2,2-trifluoroethanamine
CID 79258933
2-chloro-4-methyl-N-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 43052558
5-(azetidin-3-ylmethyl)-3-(3,4-difluorophenyl)-1,2,4-oxadiazole
CID 64610434

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-chloro-N-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 99630944) is 6-chloro-N-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-chloro-N-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-chloro-N-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is Fc1ccc(-c2noc(CNc3cc4c(cc3Cl)OCCO4)n2)cc1F.
What is the InChIKey of 6-chloro-N-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is OLDLKQMHUQYGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N3O3/c18-10-6-14-15(25-4-3-24-14)7-13(10)21-8-16-22-17(23-26-16)9-1-2-11(19)12(20)5-9/h1-2,5-7,21H,3-4,8H2.
What are the key properties of 6-chloro-N-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-chloro-N-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 379.75 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 99630944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).