3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline

C14H13ClFNOS — CID 81191010

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H13ClFNOS/c1-9-5-6-10(17)7-14(9)19(18)8-11-12(15)3-2-4-13(11)16/h2-7H,8,17H2,1H3
InChIKeyIPKOTCWLBGEEAG-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.68
Rot. Bonds3

About 3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline

3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline (PubChem CID 81191010) has the molecular formula C14H13ClFNOS and a molecular weight of 297.78 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline
PubChem CID81191010
Molecular FormulaC14H13ClFNOS
Molecular Weight297.78 g/mol
Exact Mass297.04
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline
SMILESCc1ccc(N)cc1S(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C14H13ClFNOS/c1-9-5-6-10(17)7-14(9)19(18)8-11-12(15)3-2-4-13(11)16/h2-7H,8,17H2,1H3
InChIKeyIPKOTCWLBGEEAG-UHFFFAOYSA-N
XLogP3.68
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.68
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-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935229
2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-6-methylaniline
CID 81187520
4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 81182402
2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline
CID 55201727
3-[(2-chloro-4-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81184033
4-chloro-3-[(2,4,6-trimethylphenyl)methylsulfinyl]aniline
CID 81201855
4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655124
2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61496646
3-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]-4-methylaniline
CID 102879973
5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935211
2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline
CID 63330990
4-methyl-3-[(4-methylphenyl)methylsulfinyl]aniline
CID 81191356

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline (CID 81191010) is 3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline is Cc1ccc(N)cc1S(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline?
The InChIKey is IPKOTCWLBGEEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNOS/c1-9-5-6-10(17)7-14(9)19(18)8-11-12(15)3-2-4-13(11)16/h2-7H,8,17H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline?
3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline has a molecular weight of 297.78 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline is sourced from PubChem (CID 81191010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).