3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline

C14H13ClFNO2S — CID 115477239

IUPAC3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1CS(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H13ClFNO2S/c1-19-14-5-2-10(17)6-9(14)8-20(18)11-3-4-13(16)12(15)7-11/h2-7H,8,17H2,1H3
InChIKeyBGIKACIONXGYTM-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.38
Rot. Bonds4

About 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline

3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline (PubChem CID 115477239) has the molecular formula C14H13ClFNO2S and a molecular weight of 313.78 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline
PubChem CID115477239
Molecular FormulaC14H13ClFNO2S
Molecular Weight313.78 g/mol
Exact Mass313.03
IUPAC Name3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1CS(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H13ClFNO2S/c1-19-14-5-2-10(17)6-9(14)8-20(18)11-3-4-13(16)12(15)7-11/h2-7H,8,17H2,1H3
InChIKeyBGIKACIONXGYTM-UHFFFAOYSA-N
XLogP3.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.38
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

4-methoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline
CID 61302400
3-[(4-chlorophenyl)methylsulfinylmethyl]-4-methoxyaniline
CID 114790907
4-[(3-chlorophenyl)sulfinylmethyl]-3-fluoroaniline
CID 64768903
3-chloro-4-[(3-chlorophenyl)sulfinylmethyl]aniline
CID 62647032
3-chloro-2-[(5-chloro-2-methoxyphenyl)methylsulfinyl]aniline
CID 81185133
4-chloro-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 103051963
[2-[(3,4-dichlorophenyl)sulfinylmethyl]-4-fluorophenyl]methanamine
CID 81333539
3-[(2,4-dichlorophenoxy)methyl]-4-methoxyaniline
CID 43247195
4-ethoxy-3-[(4-methylphenyl)sulfinylmethyl]aniline
CID 61302597
ethyl 2-(3-chloro-4-fluorophenyl)sulfinylacetate
CID 115477193
2-chloro-4-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81202034
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879980

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline (CID 115477239) is 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline is COc1ccc(N)cc1CS(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline?
The InChIKey is BGIKACIONXGYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNO2S/c1-19-14-5-2-10(17)6-9(14)8-20(18)11-3-4-13(16)12(15)7-11/h2-7H,8,17H2,1H3.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline?
3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline has a molecular weight of 313.78 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)sulfinylmethyl]-4-methoxyaniline is sourced from PubChem (CID 115477239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).