2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline

C13H10Cl2FNOS — CID 63330990

IUPAC2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline
SMILESNc1cccc(F)c1CS(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H10Cl2FNOS/c14-8-4-5-10(15)13(6-8)19(18)7-9-11(16)2-1-3-12(9)17/h1-6H,7,17H2
InChIKeyCHEHGDZOMLLARQ-UHFFFAOYSA-N
MW318.20 g/mol
LogP4.02
Rot. Bonds3

About 2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline

2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline (PubChem CID 63330990) has the molecular formula C13H10Cl2FNOS and a molecular weight of 318.20 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline
PubChem CID63330990
Molecular FormulaC13H10Cl2FNOS
Molecular Weight318.20 g/mol
Exact Mass316.98
IUPAC Name2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline
SMILESNc1cccc(F)c1CS(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H10Cl2FNOS/c14-8-4-5-10(15)13(6-8)19(18)7-9-11(16)2-1-3-12(9)17/h1-6H,7,17H2
InChIKeyCHEHGDZOMLLARQ-UHFFFAOYSA-N
XLogP4.02
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.02
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

5-chloro-2-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935211
3-fluoro-2-[(2-fluorophenyl)sulfinylmethyl]aniline
CID 55201728
2-[(2,5-dichlorophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64769008
2-[(2-bromophenyl)sulfinylmethyl]-3-fluoroaniline
CID 63330729
3-chloro-4-[(2,6-difluorophenyl)methylsulfinyl]aniline
CID 114935229
2-[(2,5-dimethylphenyl)sulfinylmethyl]-3-fluoroaniline
CID 55201727
3-fluoro-2-[(2-nitrophenyl)sulfinylmethyl]aniline
CID 63330730
4-chloro-2-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655093
4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655124
3-chloro-2-[(4-chlorophenyl)sulfinylmethyl]aniline
CID 55242453
4-chloro-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 103051963
3-[(2-chloro-6-fluorophenyl)methylsulfinyl]-4-methylaniline
CID 81191010

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline?
The IUPAC name of 2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline (CID 63330990) is 2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline?
The canonical SMILES for 2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline is Nc1cccc(F)c1CS(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline?
The InChIKey is CHEHGDZOMLLARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Cl2FNOS/c14-8-4-5-10(15)13(6-8)19(18)7-9-11(16)2-1-3-12(9)17/h1-6H,7,17H2.
What are the key properties of 2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline?
2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline has a molecular weight of 318.20 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluoroaniline is sourced from PubChem (CID 63330990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).