3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline

C14H13ClFNOS — CID 107350497

IUPAC3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline
SMILESNc1cccc(CS(=O)Cc2ccccc2Cl)c1F
InChIInChI=1S/C14H13ClFNOS/c15-12-6-2-1-4-10(12)8-19(18)9-11-5-3-7-13(17)14(11)16/h1-7H,8-9,17H2
InChIKeyYLHZHIQSXMVGLF-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.51
Rot. Bonds4

About 3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline

3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline (PubChem CID 107350497) has the molecular formula C14H13ClFNOS and a molecular weight of 297.78 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline
PubChem CID107350497
Molecular FormulaC14H13ClFNOS
Molecular Weight297.78 g/mol
Exact Mass297.04
IUPAC Name3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline
SMILESNc1cccc(CS(=O)Cc2ccccc2Cl)c1F
InChIInChI=1S/C14H13ClFNOS/c15-12-6-2-1-4-10(12)8-19(18)9-11-5-3-7-13(17)14(11)16/h1-7H,8-9,17H2
InChIKeyYLHZHIQSXMVGLF-UHFFFAOYSA-N
XLogP3.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-2-[(2-chlorophenyl)methylsulfinylmethyl]aniline
CID 103289260
3-chloro-2-[(2-chlorophenyl)methylsulfinyl]aniline
CID 81185714
3-[(3-chloro-2-fluorophenyl)methylsulfinyl]propan-1-amine
CID 102864618
2-[3-[(2-chlorophenyl)methylsulfinyl]propoxy]aniline
CID 103289261
4-[(2-chlorophenyl)methylsulfinyl]butan-1-amine
CID 103291326
2-[(3-chloro-2-fluorophenyl)methylsulfinyl]-5-fluoroaniline
CID 102864583
1-[[(R)-(2-chlorophenyl)methylsulfinyl]methyl]-3,5-dimethylbenzene
CID 95329943
5-[(2-chlorophenyl)methylsulfinylmethyl]furan-2-carbaldehyde
CID 103291215
2-fluoro-3-[(3-methylphenyl)sulfinylmethyl]aniline
CID 107350479
3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline
CID 81182107
1-chloro-2-fluoro-3-[(2-fluorophenyl)sulfinylmethyl]benzene
CID 102862309
4-bromo-2-[(3-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 102864649

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline (CID 107350497) is 3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline is Nc1cccc(CS(=O)Cc2ccccc2Cl)c1F.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline?
The InChIKey is YLHZHIQSXMVGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNOS/c15-12-6-2-1-4-10(12)8-19(18)9-11-5-3-7-13(17)14(11)16/h1-7H,8-9,17H2.
What are the key properties of 3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline?
3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline has a molecular weight of 297.78 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfinylmethyl]-2-fluoroaniline is sourced from PubChem (CID 107350497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).