4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline

C14H13F2NOS — CID 61288023

IUPAC4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline
SMILESNc1ccc(CCS(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C14H13F2NOS/c15-11-3-6-14(13(16)9-11)19(18)8-7-10-1-4-12(17)5-2-10/h1-6,9H,7-8,17H2
InChIKeySMNYBTUSTVOVFB-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.90
Rot. Bonds4

About 4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline

4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline (PubChem CID 61288023) has the molecular formula C14H13F2NOS and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline
PubChem CID61288023
Molecular FormulaC14H13F2NOS
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Name4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline
SMILESNc1ccc(CCS(=O)c2ccc(F)cc2F)cc1
InChIInChI=1S/C14H13F2NOS/c15-11-3-6-14(13(16)9-11)19(18)8-7-10-1-4-12(17)5-2-10/h1-6,9H,7-8,17H2
InChIKeySMNYBTUSTVOVFB-UHFFFAOYSA-N
XLogP2.90
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-(2-pyridin-4-ylethylsulfinyl)aniline
CID 81193026
3-fluoro-4-[2-(4-methoxyphenyl)ethylsulfinyl]aniline
CID 81192156
5-fluoro-2-(2-phenylethylsulfinyl)aniline
CID 81185390
4-[3-(2,4-difluorophenyl)sulfinylpropoxy]aniline
CID 61287414
4-[2-(4-fluorophenyl)sulfinylethyl]aniline
CID 61304596
5-amino-1-[2-(2,4-difluorophenyl)sulfinylethyl]pyridin-2-one
CID 61287000
[4-[2-(2,4-difluorophenyl)sulfinylethoxy]phenyl]methanamine
CID 81328224
5-(2,4-difluorophenyl)sulfinylpentan-2-amine
CID 64652840
1-(2,4-difluorophenyl)sulfinylpropan-2-one
CID 64641314
4-[(3,4-dimethylphenyl)methylsulfinyl]-3-fluoroaniline
CID 81192692
6-(2,4-difluorophenyl)sulfinylhexan-3-one
CID 106808610
4-(3-ethoxypropylsulfinyl)-3-fluoroaniline
CID 81193036

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline?
The IUPAC name of 4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline (CID 61288023) is 4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline.
What is the SMILES notation for 4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline?
The canonical SMILES for 4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline is Nc1ccc(CCS(=O)c2ccc(F)cc2F)cc1.
What is the InChIKey of 4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline?
The InChIKey is SMNYBTUSTVOVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NOS/c15-11-3-6-14(13(16)9-11)19(18)8-7-10-1-4-12(17)5-2-10/h1-6,9H,7-8,17H2.
What are the key properties of 4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline?
4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline has a molecular weight of 281.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenyl)sulfinylethyl]aniline is sourced from PubChem (CID 61288023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).