3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline

C13H10ClFN2O3S — CID 81185367

IUPAC3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)Cc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H10ClFN2O3S/c14-9-2-1-8(13(3-9)17(18)19)7-21(20)12-5-10(15)4-11(16)6-12/h1-6H,7,16H2
InChIKeyLOJARQRWCCKAFK-UHFFFAOYSA-N
MW328.75 g/mol
LogP3.28
Rot. Bonds4

About 3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline

3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline (PubChem CID 81185367) has the molecular formula C13H10ClFN2O3S and a molecular weight of 328.75 g/mol. Its IUPAC name is 3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline.

Molecular Properties

Compound Name3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline
PubChem CID81185367
Molecular FormulaC13H10ClFN2O3S
Molecular Weight328.75 g/mol
Exact Mass328.01
IUPAC Name3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline
SMILESNc1cc(F)cc(S(=O)Cc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H10ClFN2O3S/c14-9-2-1-8(13(3-9)17(18)19)7-21(20)12-5-10(15)4-11(16)6-12/h1-6H,7,16H2
InChIKeyLOJARQRWCCKAFK-UHFFFAOYSA-N
XLogP3.28
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.75
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline
CID 81184332
3-[(2-chlorophenyl)methylsulfinyl]-5-fluoroaniline
CID 81182107
4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline
CID 81175849
4-fluoro-2-[(4-nitrophenyl)sulfinylmethyl]aniline
CID 61288843
4-chloro-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 103051963
N-[(4-chloro-2-nitrophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 62101565
3-[(2-chloro-4-nitrophenyl)methylsulfinyl]aniline
CID 81181364
4-chloro-2-nitroaniline
CID 6979
(1S)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347762
(1R)-N-[(4-chloro-2-nitrophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347875
1-(4-chloro-2-nitrophenyl)pentan-3-ol
CID 62100784
4-[(4-chlorophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide
CID 57237760

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline?
The IUPAC name of 3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline (CID 81185367) is 3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline.
What is the SMILES notation for 3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline?
The canonical SMILES for 3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline is Nc1cc(F)cc(S(=O)Cc2ccc(Cl)cc2[N+](=O)[O-])c1.
What is the InChIKey of 3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline?
The InChIKey is LOJARQRWCCKAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3S/c14-9-2-1-8(13(3-9)17(18)19)7-21(20)12-5-10(15)4-11(16)6-12/h1-6H,7,16H2.
What are the key properties of 3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline?
3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline has a molecular weight of 328.75 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-nitrophenyl)methylsulfinyl]-5-fluoroaniline is sourced from PubChem (CID 81185367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).