3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline

C13H13FN2S — CID 113274192

IUPAC3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline
SMILESNc1cccc(CSc2cc(N)cc(F)c2)c1
InChIInChI=1S/C13H13FN2S/c14-10-5-12(16)7-13(6-10)17-8-9-2-1-3-11(15)4-9/h1-7H,8,15-16H2
InChIKeyRGPLYOVPCBWXBR-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.28
Rot. Bonds3

About 3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline

3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline (PubChem CID 113274192) has the molecular formula C13H13FN2S and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline
PubChem CID113274192
Molecular FormulaC13H13FN2S
Molecular Weight248.33 g/mol
Exact Mass248.08
IUPAC Name3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline
SMILESNc1cccc(CSc2cc(N)cc(F)c2)c1
InChIInChI=1S/C13H13FN2S/c14-10-5-12(16)7-13(6-10)17-8-9-2-1-3-11(15)4-9/h1-7H,8,15-16H2
InChIKeyRGPLYOVPCBWXBR-UHFFFAOYSA-N
XLogP3.28
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-3-[(3-fluorophenyl)methylsulfanyl]benzene
CID 91656520
[4-[(3-aminophenyl)methylsulfanyl]phenyl]methanol
CID 113374088
3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline
CID 112647321
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 79134485
3-[(4-chloro-2-fluorophenyl)methylsulfanyl]-5-fluoroaniline
CID 114849718
3-[(3-aminophenyl)sulfanylmethyl]benzamide
CID 79133655
1-[(3,4-difluorophenyl)methylsulfanyl]-3,5-difluorobenzene
CID 91655670
4-[(3-fluorophenyl)methylsulfanyl]-3-methylaniline
CID 43303172
4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline
CID 113274190
2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79133944
methyl 2-[(3-amino-5-fluorophenyl)sulfanylmethyl]benzoate
CID 82975983
1,2-difluoro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657909

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline?
The IUPAC name of 3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline (CID 113274192) is 3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline?
The canonical SMILES for 3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline is Nc1cccc(CSc2cc(N)cc(F)c2)c1.
What is the InChIKey of 3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline?
The InChIKey is RGPLYOVPCBWXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2S/c14-10-5-12(16)7-13(6-10)17-8-9-2-1-3-11(15)4-9/h1-7H,8,15-16H2.
What are the key properties of 3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline?
3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline has a molecular weight of 248.33 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminophenyl)methylsulfanyl]-5-fluoroaniline is sourced from PubChem (CID 113274192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).