4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline

C13H10ClFN2O2S — CID 63747345

IUPAC4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2c(Cl)cccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H10ClFN2O2S/c14-10-2-1-3-12(17(18)19)9(10)7-20-13-5-4-8(16)6-11(13)15/h1-6H,7,16H2
InChIKeyUXVUSOSOQKZXGP-UHFFFAOYSA-N
MW312.75 g/mol
LogP4.26
Rot. Bonds4

About 4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline

4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline (PubChem CID 63747345) has the molecular formula C13H10ClFN2O2S and a molecular weight of 312.75 g/mol. Its IUPAC name is 4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline
PubChem CID63747345
Molecular FormulaC13H10ClFN2O2S
Molecular Weight312.75 g/mol
Exact Mass312.01
IUPAC Name4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2c(Cl)cccc2[N+](=O)[O-])c(F)c1
InChIInChI=1S/C13H10ClFN2O2S/c14-10-2-1-3-12(17(18)19)9(10)7-20-13-5-4-8(16)6-11(13)15/h1-6H,7,16H2
InChIKeyUXVUSOSOQKZXGP-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

3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
CID 43509402
4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 114930393
3-bromo-4-[(2,6-dichlorophenyl)methylsulfanyl]aniline
CID 82840673
4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303504
N-tert-butyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-nitrobenzenesulfonamide
CID 4851888
2-(4-amino-2-fluorophenyl)sulfanyl-N-(2,6-dichlorophenyl)acetamide
CID 43303659
1-(2-chloro-6-nitrophenyl)-2-methylpropan-2-amine
CID 65015630
4-[(4-bromo-2-nitrophenyl)methylsulfanyl]-3-chloroaniline
CID 114381691
3-chloro-4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]aniline
CID 115980677
1-(2-chloro-6-nitrophenyl)-3-(3-fluorophenyl)propan-2-amine
CID 65018067
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]aniline
CID 79133653

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline (CID 63747345) is 4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline is Nc1ccc(SCc2c(Cl)cccc2[N+](=O)[O-])c(F)c1.
What is the InChIKey of 4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline?
The InChIKey is UXVUSOSOQKZXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2S/c14-10-2-1-3-12(17(18)19)9(10)7-20-13-5-4-8(16)6-11(13)15/h1-6H,7,16H2.
What are the key properties of 4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline?
4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline 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 4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline is sourced from PubChem (CID 63747345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).