3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline

C13H10ClFN2O2S — CID 115980677

IUPAC3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cc(F)cc([N+](=O)[O-])c2)c(Cl)c1
InChIInChI=1S/C13H10ClFN2O2S/c14-12-6-10(16)1-2-13(12)20-7-8-3-9(15)5-11(4-8)17(18)19/h1-6H,7,16H2
InChIKeyPGNSWLRXRZJCNC-UHFFFAOYSA-N
MW312.75 g/mol
LogP4.26
Rot. Bonds4

About 3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline

3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline (PubChem CID 115980677) has the molecular formula C13H10ClFN2O2S and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline
PubChem CID115980677
Molecular FormulaC13H10ClFN2O2S
Molecular Weight312.75 g/mol
Exact Mass312.01
IUPAC Name3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cc(F)cc([N+](=O)[O-])c2)c(Cl)c1
InChIInChI=1S/C13H10ClFN2O2S/c14-12-6-10(16)1-2-13(12)20-7-8-3-9(15)5-11(4-8)17(18)19/h1-6H,7,16H2
InChIKeyPGNSWLRXRZJCNC-UHFFFAOYSA-N
XLogP4.26
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 54.26
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

2-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-5-methylaniline
CID 115980672
3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 43305426
4-chloro-3-[(4-nitrophenyl)methylsulfanyl]aniline
CID 79134517
4-[(3-aminophenyl)methylsulfanyl]-3-chloroaniline
CID 113274190
4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline
CID 114381691
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
4-[(3-fluoro-5-nitrophenyl)methylsulfinyl]aniline
CID 115981212
3-[(3-fluoro-5-nitrophenyl)methylsulfanyl]benzaldehyde
CID 115981442
4-[(3-fluoro-5-nitrophenyl)methoxy]-3-methylaniline
CID 115981173
1-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-methylpropan-2-amine
CID 112647219
1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene
CID 112649000
4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline
CID 63747345

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline?
The IUPAC name of 3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline (CID 115980677) is 3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline?
The canonical SMILES for 3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline is Nc1ccc(SCc2cc(F)cc([N+](=O)[O-])c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline?
The InChIKey is PGNSWLRXRZJCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2S/c14-12-6-10(16)1-2-13(12)20-7-8-3-9(15)5-11(4-8)17(18)19/h1-6H,7,16H2.
What are the key properties of 3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline?
3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline has a molecular weight of 312.75 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 115980677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).