5-[(2,3-difluoro-6-methoxyphenyl)methylsulfanyl]-2-fluoroaniline

C14H12F3NOS — CID 58022028

IUPAC5-[(2,3-difluoro-6-methoxyphenyl)methylsulfanyl]-2-fluoroaniline
SMILESCOc1ccc(F)c(F)c1CSc1ccc(F)c(N)c1
InChIInChI=1S/C14H12F3NOS/c1-19-13-5-4-11(16)14(17)9(13)7-20-8-2-3-10(15)12(18)6-8/h2-6H,7,18H2,1H3
InChIKeyONXCCOOZHNYUKU-UHFFFAOYSA-N
MW299.32 g/mol
LogP3.99
Rot. Bonds4

About 5-[(2,3-difluoro-6-methoxyphenyl)methylsulfanyl]-2-fluoroaniline

5-[(2,3-difluoro-6-methoxyphenyl)methylsulfanyl]-2-fluoroaniline (PubChem CID 58022028) has the molecular formula C14H12F3NOS and a molecular weight of 299.32 g/mol. Its IUPAC name is 5-[(2,3-difluoro-6-methoxyphenyl)methylsulfanyl]-2-fluoroaniline.

Molecular Properties

Compound Name5-[(2,3-difluoro-6-methoxyphenyl)methylsulfanyl]-2-fluoroaniline
PubChem CID58022028
Molecular FormulaC14H12F3NOS
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name5-[(2,3-difluoro-6-methoxyphenyl)methylsulfanyl]-2-fluoroaniline
SMILESCOc1ccc(F)c(F)c1CSc1ccc(F)c(N)c1
InChIInChI=1S/C14H12F3NOS/c1-19-13-5-4-11(16)14(17)9(13)7-20-8-2-3-10(15)12(18)6-8/h2-6H,7,18H2,1H3
InChIKeyONXCCOOZHNYUKU-UHFFFAOYSA-N
XLogP3.99
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Amino-2-(3-methoxyphenylthio)benzenecarbonitrile
CID 486308
6-Amino-2-(4-methoxyphenylthio)benzenecarbonitrile
CID 486309
5-Benzylsulphonyl-o-anisidine
CID 76059
2-(4-Methoxybenzylthio)aniline
CID 12770209
2-[(1R)-1-(3-methoxyphenyl)prop-2-enyl]sulfanylaniline
CID 102460533
Trifluoraminoether
CID 13535445
2-Fluoro-4-(4'-methoxybenzylmercapto)aniline
CID 18333615
4-[[4-(Trifluoromethoxy)phenyl]methylsulfanyl]aniline
CID 43299438
3-Fluoro-4-[(4-methoxyphenyl)methylsulfanyl]aniline
CID 43303859
5-(3-Methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline
CID 57430814
5-(4-Methoxyphenyl)sulfonyl-2-(trifluoromethyl)aniline
CID 57430824
4-[[4-(Trifluoromethoxy)phenyl]sulfanylmethyl]aniline
CID 58008295

Frequently Asked Questions

What is the IUPAC name of 5-[(2,3-difluoro-6-methoxyphenyl)methylsulfanyl]-2-fluoroaniline?
The IUPAC name of 5-[(2,3-difluoro-6-methoxyphenyl)methylsulfanyl]-2-fluoroaniline (CID 58022028) is 5-[(2,3-difluoro-6-methoxyphenyl)methylsulfanyl]-2-fluoroaniline.
What is the SMILES notation for 5-[(2,3-difluoro-6-methoxyphenyl)methylsulfanyl]-2-fluoroaniline?
The canonical SMILES for 5-[(2,3-difluoro-6-methoxyphenyl)methylsulfanyl]-2-fluoroaniline is COc1ccc(F)c(F)c1CSc1ccc(F)c(N)c1.
What is the InChIKey of 5-[(2,3-difluoro-6-methoxyphenyl)methylsulfanyl]-2-fluoroaniline?
The InChIKey is ONXCCOOZHNYUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NOS/c1-19-13-5-4-11(16)14(17)9(13)7-20-8-2-3-10(15)12(18)6-8/h2-6H,7,18H2,1H3.
What are the key properties of 5-[(2,3-difluoro-6-methoxyphenyl)methylsulfanyl]-2-fluoroaniline?
5-[(2,3-difluoro-6-methoxyphenyl)methylsulfanyl]-2-fluoroaniline has a molecular weight of 299.32 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,3-difluoro-6-methoxyphenyl)methylsulfanyl]-2-fluoroaniline is sourced from PubChem (CID 58022028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).