3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline

C13H10ClF2NOS — CID 114935229

IUPAC3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline
SMILESNc1ccc(S(=O)Cc2c(F)cccc2F)c(Cl)c1
InChIInChI=1S/C13H10ClF2NOS/c14-10-6-8(17)4-5-13(10)19(18)7-9-11(15)2-1-3-12(9)16/h1-6H,7,17H2
InChIKeyHXAQBBGHZNVDET-UHFFFAOYSA-N
MW301.75 g/mol
LogP3.51
Rot. Bonds3

About 3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline

3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline (PubChem CID 114935229) has the molecular formula C13H10ClF2NOS and a molecular weight of 301.75 g/mol. Its IUPAC name is 3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline
PubChem CID114935229
Molecular FormulaC13H10ClF2NOS
Molecular Weight301.75 g/mol
Exact Mass301.01
IUPAC Name3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline
SMILESNc1ccc(S(=O)Cc2c(F)cccc2F)c(Cl)c1
InChIInChI=1S/C13H10ClF2NOS/c14-10-6-8(17)4-5-13(10)19(18)7-9-11(15)2-1-3-12(9)16/h1-6H,7,17H2
InChIKeyHXAQBBGHZNVDET-UHFFFAOYSA-N
XLogP3.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.75
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-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191010
5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935211
3-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935213
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-chloroaniline
CID 81181640
4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655124
2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline
CID 63330990
4-[(2,6-difluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 114933054
3-chloro-4-(4,4,4-trifluorobutylsulfinyl)aniline
CID 113327587
2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-6-methylaniline
CID 81187520
3-chloro-4-(cyclopropylmethylsulfinyl)aniline
CID 81182295
2-[(2-chloro-6-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-5-amine
CID 61496646
3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline
CID 55201728

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline?
The IUPAC name of 3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline (CID 114935229) is 3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline.
What is the SMILES notation for 3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline?
The canonical SMILES for 3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline is Nc1ccc(S(=O)Cc2c(F)cccc2F)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline?
The InChIKey is HXAQBBGHZNVDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2NOS/c14-10-6-8(17)4-5-13(10)19(18)7-9-11(15)2-1-3-12(9)16/h1-6H,7,17H2.
What are the key properties of 3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline?
3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline has a molecular weight of 301.75 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline is sourced from PubChem (CID 114935229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).