4-(difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline

C9H8F3N5OS — CID 63594236

IUPAC4-(difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline
SMILESCn1nnnc1Sc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C9H8F3N5OS/c1-17-9(14-15-16-17)19-7-3-6(18-8(11)12)4(10)2-5(7)13/h2-3,8H,13H2,1H3
InChIKeyYEXBQKUCXRGIFS-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.68
Rot. Bonds4

About 4-(difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline

4-(difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline (PubChem CID 63594236) has the molecular formula C9H8F3N5OS and a molecular weight of 291.26 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline
PubChem CID63594236
Molecular FormulaC9H8F3N5OS
Molecular Weight291.26 g/mol
Exact Mass291.04
IUPAC Name4-(difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline
SMILESCn1nnnc1Sc1cc(OC(F)F)c(F)cc1N
InChIInChI=1S/C9H8F3N5OS/c1-17-9(14-15-16-17)19-7-3-6(18-8(11)12)4(10)2-5(7)13/h2-3,8H,13H2,1H3
InChIKeyYEXBQKUCXRGIFS-UHFFFAOYSA-N
XLogP1.68
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline?
The IUPAC name of 4-(difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline (CID 63594236) is 4-(difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline.
What is the SMILES notation for 4-(difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline?
The canonical SMILES for 4-(difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline is Cn1nnnc1Sc1cc(OC(F)F)c(F)cc1N.
What is the InChIKey of 4-(difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline?
The InChIKey is YEXBQKUCXRGIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5OS/c1-17-9(14-15-16-17)19-7-3-6(18-8(11)12)4(10)2-5(7)13/h2-3,8H,13H2,1H3.
What are the key properties of 4-(difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline?
4-(difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline has a molecular weight of 291.26 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-fluoro-2-(1-methyltetrazol-5-yl)sulfanylaniline is sourced from PubChem (CID 63594236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).