2-fluoro-N-methylsulfanyl-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]aniline

C18H13F4N3OS — CID 169108586

IUPAC2-fluoro-N-methylsulfanyl-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]aniline
SMILESCSNc1ccc(-c2nccnc2Oc2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C18H13F4N3OS/c1-27-25-15-7-2-11(10-14(15)19)16-17(24-9-8-23-16)26-13-5-3-12(4-6-13)18(20,21)22/h2-10,25H,1H3
InChIKeySXMDLSTWGHVWIL-UHFFFAOYSA-N
MW395.38 g/mol
LogP5.78
Rot. Bonds5

About 2-fluoro-N-methylsulfanyl-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]aniline

2-fluoro-N-methylsulfanyl-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]aniline (PubChem CID 169108586) has the molecular formula C18H13F4N3OS and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-fluoro-N-methylsulfanyl-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]aniline.

Molecular Properties

Compound Name2-fluoro-N-methylsulfanyl-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]aniline
PubChem CID169108586
Molecular FormulaC18H13F4N3OS
Molecular Weight395.38 g/mol
Exact Mass395.07
IUPAC Name2-fluoro-N-methylsulfanyl-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]aniline
SMILESCSNc1ccc(-c2nccnc2Oc2ccc(C(F)(F)F)cc2)cc1F
InChIInChI=1S/C18H13F4N3OS/c1-27-25-15-7-2-11(10-14(15)19)16-17(24-9-8-23-16)26-13-5-3-12(4-6-13)18(20,21)22/h2-10,25H,1H3
InChIKeySXMDLSTWGHVWIL-UHFFFAOYSA-N
XLogP5.78
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.38
LogP ≤ 55.78
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 2-fluoro-N-methylsulfanyl-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]aniline?
The IUPAC name of 2-fluoro-N-methylsulfanyl-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]aniline (CID 169108586) is 2-fluoro-N-methylsulfanyl-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]aniline.
What is the SMILES notation for 2-fluoro-N-methylsulfanyl-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]aniline?
The canonical SMILES for 2-fluoro-N-methylsulfanyl-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]aniline is CSNc1ccc(-c2nccnc2Oc2ccc(C(F)(F)F)cc2)cc1F.
What is the InChIKey of 2-fluoro-N-methylsulfanyl-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]aniline?
The InChIKey is SXMDLSTWGHVWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3OS/c1-27-25-15-7-2-11(10-14(15)19)16-17(24-9-8-23-16)26-13-5-3-12(4-6-13)18(20,21)22/h2-10,25H,1H3.
What are the key properties of 2-fluoro-N-methylsulfanyl-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]aniline?
2-fluoro-N-methylsulfanyl-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]aniline has a molecular weight of 395.38 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methylsulfanyl-4-[3-[4-(trifluoromethyl)phenoxy]pyrazin-2-yl]aniline is sourced from PubChem (CID 169108586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).