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

C13H10ClFN2O3S — CID 81184668

IUPAC4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline
SMILESNc1ccc(S(=O)Cc2ccc([N+](=O)[O-])cc2Cl)c(F)c1
InChIInChI=1S/C13H10ClFN2O3S/c14-11-6-10(17(18)19)3-1-8(11)7-21(20)13-4-2-9(16)5-12(13)15/h1-6H,7,16H2
InChIKeyXQFKBPAQNZGVTQ-UHFFFAOYSA-N
MW328.75 g/mol
LogP3.28
Rot. Bonds4

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

4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline (PubChem CID 81184668) has the molecular formula C13H10ClFN2O3S and a molecular weight of 328.75 g/mol. Its IUPAC name is 4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline
PubChem CID81184668
Molecular FormulaC13H10ClFN2O3S
Molecular Weight328.75 g/mol
Exact Mass328.01
IUPAC Name4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline
SMILESNc1ccc(S(=O)Cc2ccc([N+](=O)[O-])cc2Cl)c(F)c1
InChIInChI=1S/C13H10ClFN2O3S/c14-11-6-10(17(18)19)3-1-8(11)7-21(20)13-4-2-9(16)5-12(13)15/h1-6H,7,16H2
InChIKeyXQFKBPAQNZGVTQ-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

3-[(2-chloro-4-nitrophenyl)methylsulfinyl]aniline
CID 81181364
3-chloro-4-[(4-nitrophenyl)methylsulfinyl]aniline
CID 81182124
3-fluoro-4-[(3-fluoro-4-nitrophenyl)methylsulfinyl]aniline
CID 81184643
3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline
CID 81193336
4-[(4-chloro-2-nitrophenyl)methylsulfinyl]-3-methylaniline
CID 81184332
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-fluoroaniline
CID 81191662
3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine
CID 81196282
4-chloro-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 103051963
1-[(2-chloro-4-nitrophenyl)methyl]cyclopropan-1-amine
CID 66026879
4-[(5-bromo-2-fluorophenyl)methylsulfinyl]-3-chloroaniline
CID 81181640
4-chloro-3-[(2-chloro-3-fluorophenyl)methylsulfinyl]aniline
CID 112655124
4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline
CID 81175849

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline?
The IUPAC name of 4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline (CID 81184668) is 4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline?
The canonical SMILES for 4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline is Nc1ccc(S(=O)Cc2ccc([N+](=O)[O-])cc2Cl)c(F)c1.
What is the InChIKey of 4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline?
The InChIKey is XQFKBPAQNZGVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O3S/c14-11-6-10(17(18)19)3-1-8(11)7-21(20)13-4-2-9(16)5-12(13)15/h1-6H,7,16H2.
What are the key properties of 4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline?
4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-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 4-[(2-chloro-4-nitrophenyl)methylsulfinyl]-3-fluoroaniline is sourced from PubChem (CID 81184668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).