2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline

C12H11FN2S — CID 107349838

IUPAC2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline
SMILESNc1cccc(CSc2ccncc2)c1F
InChIInChI=1S/C12H11FN2S/c13-12-9(2-1-3-11(12)14)8-16-10-4-6-15-7-5-10/h1-7H,8,14H2
InChIKeyUVDRXWHWBYYYGX-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.10
Rot. Bonds3

About 2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline

2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline (PubChem CID 107349838) has the molecular formula C12H11FN2S and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline
PubChem CID107349838
Molecular FormulaC12H11FN2S
Molecular Weight234.30 g/mol
Exact Mass234.06
IUPAC Name2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline
SMILESNc1cccc(CSc2ccncc2)c1F
InChIInChI=1S/C12H11FN2S/c13-12-9(2-1-3-11(12)14)8-16-10-4-6-15-7-5-10/h1-7H,8,14H2
InChIKeyUVDRXWHWBYYYGX-UHFFFAOYSA-N
XLogP3.10
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.10
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

2-fluoro-3-(phenylsulfanylmethyl)aniline
CID 107349748
3-[(4-chlorophenyl)sulfanylmethyl]-2-fluoroaniline
CID 107349747
2-fluoro-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 107349767
2-fluoro-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)aniline
CID 107349773
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-2-fluoroaniline
CID 107349771
3-(phenylsulfanylmethyl)pyridin-4-amine
CID 105470275
4-[[4-(pyridin-4-ylsulfanylmethyl)thiophen-3-yl]methylsulfanyl]pyridine
CID 139194632
[3-[(4-bromophenyl)sulfanylmethyl]-2-fluorophenyl]methanamine
CID 107118860
2-fluoro-3-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748794
4-(pyridin-4-ylsulfanylmethyl)aniline
CID 18005148
3-(cyclopentylsulfanylmethyl)-2-fluoroaniline
CID 107349821
3-[(3-amino-2-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107785865

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline?
The IUPAC name of 2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline (CID 107349838) is 2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline.
What is the SMILES notation for 2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline?
The canonical SMILES for 2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline is Nc1cccc(CSc2ccncc2)c1F.
What is the InChIKey of 2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline?
The InChIKey is UVDRXWHWBYYYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2S/c13-12-9(2-1-3-11(12)14)8-16-10-4-6-15-7-5-10/h1-7H,8,14H2.
What are the key properties of 2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline?
2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline has a molecular weight of 234.30 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(pyridin-4-ylsulfanylmethyl)aniline is sourced from PubChem (CID 107349838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).