N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-fluoro-N-methylsulfanylaniline

C17H15F4N3OS — CID 145239413

IUPACN-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-fluoro-N-methylsulfanylaniline
SMILESCSN(Cc1ccc(C2=NNC(C(F)F)O2)cc1F)c1ccc(F)cc1
InChIInChI=1S/C17H15F4N3OS/c1-26-24(13-6-4-12(18)5-7-13)9-11-3-2-10(8-14(11)19)16-22-23-17(25-16)15(20)21/h2-8,15,17,23H,9H2,1H3
InChIKeyUZKYSDGJWQMSID-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.12
Rot. Bonds6

About N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-fluoro-N-methylsulfanylaniline

N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-fluoro-N-methylsulfanylaniline (PubChem CID 145239413) has the molecular formula C17H15F4N3OS and a molecular weight of 385.39 g/mol. Its IUPAC name is N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-fluoro-N-methylsulfanylaniline.

Molecular Properties

Compound NameN-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-fluoro-N-methylsulfanylaniline
PubChem CID145239413
Molecular FormulaC17H15F4N3OS
Molecular Weight385.39 g/mol
Exact Mass385.09
IUPAC NameN-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-fluoro-N-methylsulfanylaniline
SMILESCSN(Cc1ccc(C2=NNC(C(F)F)O2)cc1F)c1ccc(F)cc1
InChIInChI=1S/C17H15F4N3OS/c1-26-24(13-6-4-12(18)5-7-13)9-11-3-2-10(8-14(11)19)16-22-23-17(25-16)15(20)21/h2-8,15,17,23H,9H2,1H3
InChIKeyUZKYSDGJWQMSID-UHFFFAOYSA-N
XLogP4.12
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-fluoro-N-methylsulfanylaniline?
The IUPAC name of N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-fluoro-N-methylsulfanylaniline (CID 145239413) is N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-fluoro-N-methylsulfanylaniline.
What is the SMILES notation for N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-fluoro-N-methylsulfanylaniline?
The canonical SMILES for N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-fluoro-N-methylsulfanylaniline is CSN(Cc1ccc(C2=NNC(C(F)F)O2)cc1F)c1ccc(F)cc1.
What is the InChIKey of N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-fluoro-N-methylsulfanylaniline?
The InChIKey is UZKYSDGJWQMSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F4N3OS/c1-26-24(13-6-4-12(18)5-7-13)9-11-3-2-10(8-14(11)19)16-22-23-17(25-16)15(20)21/h2-8,15,17,23H,9H2,1H3.
What are the key properties of N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-fluoro-N-methylsulfanylaniline?
N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-fluoro-N-methylsulfanylaniline has a molecular weight of 385.39 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(difluoromethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-2-fluorophenyl]methyl]-4-fluoro-N-methylsulfanylaniline is sourced from PubChem (CID 145239413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).