3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline

C13H11ClFNOS — CID 81182107

IUPAC3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)Cc2ccccc2Cl)c1
InChIInChI=1S/C13H11ClFNOS/c14-13-4-2-1-3-9(13)8-18(17)12-6-10(15)5-11(16)7-12/h1-7H,8,16H2
InChIKeyDUKQHCSWDPTPDD-UHFFFAOYSA-N
MW283.75 g/mol
LogP3.37
Rot. Bonds3

About 3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline

3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline (PubChem CID 81182107) has the molecular formula C13H11ClFNOS and a molecular weight of 283.75 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline
PubChem CID81182107
Molecular FormulaC13H11ClFNOS
Molecular Weight283.75 g/mol
Exact Mass283.02
IUPAC Name3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)Cc2ccccc2Cl)c1
InChIInChI=1S/C13H11ClFNOS/c14-13-4-2-1-3-9(13)8-18(17)12-6-10(15)5-11(16)7-12/h1-7H,8,16H2
InChIKeyDUKQHCSWDPTPDD-UHFFFAOYSA-N
XLogP3.37
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 53.37
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-bromo-4-fluorophenyl)methylsulfinyl]-5-fluoroaniline
CID 81181942
3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline
CID 81185367
4-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3,5-difluoroaniline
CID 102619654
3-(2,2-difluoro-2-phenylethyl)sulfinyl-5-fluoroaniline
CID 116790944
2-chloro-4-[(2-fluorophenyl)methylsulfinyl]aniline
CID 81202034
3-fluoro-5-[(3-methyl-2-pyridinyl)methylsulfinyl]aniline
CID 112651610
3-chloro-2-[(2-chlorophenyl)methylsulfinyl]aniline
CID 81185714
3-[(2-chlorophenyl)methoxy]-5-fluoroaniline
CID 80752307
3-N-[(2-chlorophenyl)methyl]-5-fluorobenzene-1,3-diamine
CID 60875169
3-[(4-bromothiophen-2-yl)methylsulfinyl]-5-fluoroaniline
CID 81182188
3-[(2-chlorophenyl)methoxymethyl]-5-fluoroaniline
CID 112646463
2-[(2-chlorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
CID 61367490

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline (CID 81182107) is 3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline is Nc1cc(F)cc(S(=O)Cc2ccccc2Cl)c1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline?
The InChIKey is DUKQHCSWDPTPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNOS/c14-13-4-2-1-3-9(13)8-18(17)12-6-10(15)5-11(16)7-12/h1-7H,8,16H2.
What are the key properties of 3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline?
3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline has a molecular weight of 283.75 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline is sourced from PubChem (CID 81182107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).