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

C13H13FN2OS — CID 81193026

IUPAC3-fluoro-4-(2-pyridin-4-ylethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCc2ccncc2)c(F)c1
InChIInChI=1S/C13H13FN2OS/c14-12-9-11(15)1-2-13(12)18(17)8-5-10-3-6-16-7-4-10/h1-4,6-7,9H,5,8,15H2
InChIKeyNRVZKXBLBDHEQT-UHFFFAOYSA-N
MW264.33 g/mol
LogP2.15
Rot. Bonds4

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

3-fluoro-4-(2-pyridin-4-ylethylsulfinyl)aniline (PubChem CID 81193026) has the molecular formula C13H13FN2OS and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-fluoro-4-(2-pyridin-4-ylethylsulfinyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(2-pyridin-4-ylethylsulfinyl)aniline
PubChem CID81193026
Molecular FormulaC13H13FN2OS
Molecular Weight264.33 g/mol
Exact Mass264.07
IUPAC Name3-fluoro-4-(2-pyridin-4-ylethylsulfinyl)aniline
SMILESNc1ccc(S(=O)CCc2ccncc2)c(F)c1
InChIInChI=1S/C13H13FN2OS/c14-12-9-11(15)1-2-13(12)18(17)8-5-10-3-6-16-7-4-10/h1-4,6-7,9H,5,8,15H2
InChIKeyNRVZKXBLBDHEQT-UHFFFAOYSA-N
XLogP2.15
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 52.15
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

3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
CID 81192156
4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline
CID 61288023
4-(2-pyridin-4-ylethylsulfinyl)aniline
CID 61368681
4-(3-ethoxypropylsulfinyl)-3-fluoroaniline
CID 81193036
4-(4-amino-2-fluorophenyl)sulfinyl-N,N-dimethylbutanamide
CID 81193147
3,5-difluoro-4-(2-pyridin-4-ylethylsulfonyl)aniline
CID 61367659
4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline
CID 81192692
3-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]aniline
CID 81184643
5-fluoro-2-(2-phenylethylsulfinyl)aniline
CID 81185390
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline
CID 81191662
4-(2,2-difluoro-2-phenylethyl)sulfinyl-3-fluoroaniline
CID 116790932
4-[2-(4-fluorophenyl)sulfinylethyl]aniline
CID 61304596

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-pyridin-4-ylethylsulfinyl)aniline?
The IUPAC name of 3-fluoro-4-(2-pyridin-4-ylethylsulfinyl)aniline (CID 81193026) is 3-fluoro-4-(2-pyridin-4-ylethylsulfinyl)aniline.
What is the SMILES notation for 3-fluoro-4-(2-pyridin-4-ylethylsulfinyl)aniline?
The canonical SMILES for 3-fluoro-4-(2-pyridin-4-ylethylsulfinyl)aniline is Nc1ccc(S(=O)CCc2ccncc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-pyridin-4-ylethylsulfinyl)aniline?
The InChIKey is NRVZKXBLBDHEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2OS/c14-12-9-11(15)1-2-13(12)18(17)8-5-10-3-6-16-7-4-10/h1-4,6-7,9H,5,8,15H2.
What are the key properties of 3-fluoro-4-(2-pyridin-4-ylethylsulfinyl)aniline?
3-fluoro-4-(2-pyridin-4-ylethylsulfinyl)aniline has a molecular weight of 264.33 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-pyridin-4-ylethylsulfinyl)aniline is sourced from PubChem (CID 81193026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).