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

C14H13ClFNOS — CID 81182402

IUPAC4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline
SMILESCc1cc(S(=O)Cc2c(F)cccc2Cl)ccc1N
InChIInChI=1S/C14H13ClFNOS/c1-9-7-10(5-6-14(9)17)19(18)8-11-12(15)3-2-4-13(11)16/h2-7H,8,17H2,1H3
InChIKeyRPGJEIPFBCMIBZ-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.68
Rot. Bonds3

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

4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline (PubChem CID 81182402) has the molecular formula C14H13ClFNOS and a molecular weight of 297.78 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline
PubChem CID81182402
Molecular FormulaC14H13ClFNOS
Molecular Weight297.78 g/mol
Exact Mass297.04
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline
SMILESCc1cc(S(=O)Cc2c(F)cccc2Cl)ccc1N
InChIInChI=1S/C14H13ClFNOS/c1-9-7-10(5-6-14(9)17)19(18)8-11-12(15)3-2-4-13(11)16/h2-7H,8,17H2,1H3
InChIKeyRPGJEIPFBCMIBZ-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

4-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylaniline
CID 103051912
3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191010
2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-6-methylaniline
CID 81187520
4-[(3,4-difluorophenyl)methylsulfinyl]-2-methylaniline
CID 82935438
3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline
CID 55242453
2-chloro-4-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81202034
3-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935213
2-[4-[(2-chloro-6-fluorophenyl)methylsulfinyl]phenyl]acetic acid
CID 64928585
2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline
CID 63330990
5-[[(S)-(2-chloro-6-fluorophenyl)methylsulfinyl]methyl]-3-methyl-1,2-oxazole
CID 95332595
4-[(2-bromophenyl)methylsulfinyl]-2-methylaniline
CID 81182067
5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935211

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline (CID 81182402) is 4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline is Cc1cc(S(=O)Cc2c(F)cccc2Cl)ccc1N.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline?
The InChIKey is RPGJEIPFBCMIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFNOS/c1-9-7-10(5-6-14(9)17)19(18)8-11-12(15)3-2-4-13(11)16/h2-7H,8,17H2,1H3.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline?
4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-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 4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-2-methylaniline is sourced from PubChem (CID 81182402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).