2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline

C13H10ClFN2O2S — CID 79150413

IUPAC2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cc(F)ccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H10ClFN2O2S/c14-11-6-10(2-3-12(11)16)20-7-8-5-9(15)1-4-13(8)17(18)19/h1-6H,7,16H2
InChIKeyKOYYZHAZXUYFCO-UHFFFAOYSA-N
MW312.75 g/mol
LogP4.26
Rot. Bonds4

About 2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline

2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline (PubChem CID 79150413) has the molecular formula C13H10ClFN2O2S and a molecular weight of 312.75 g/mol. Its IUPAC name is 2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
PubChem CID79150413
Molecular FormulaC13H10ClFN2O2S
Molecular Weight312.75 g/mol
Exact Mass312.01
IUPAC Name2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
SMILESNc1ccc(SCc2cc(F)ccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H10ClFN2O2S/c14-11-6-10(2-3-12(11)16)20-7-8-5-9(15)1-4-13(8)17(18)19/h1-6H,7,16H2
InChIKeyKOYYZHAZXUYFCO-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-chloro-4-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]aniline
CID 79149364
4-bromo-2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline
CID 79533886
2-chloro-4-[(4-fluoro-2-methylphenyl)methylsulfanyl]aniline
CID 114346157
1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169241
4-chloro-2-[(5-fluoro-2-nitrophenyl)methylsulfinyl]aniline
CID 81175849
2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]phenol
CID 62028196
5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
CID 47293778
4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline
CID 79706788
[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630511
2-fluoro-4-[(4-methoxy-3-nitrophenyl)methylsulfanyl]aniline
CID 79129353
3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452056
2-chloro-4-[(2,6-difluorophenyl)methylsulfanyl]aniline
CID 114930416

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline?
The IUPAC name of 2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline (CID 79150413) is 2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline.
What is the SMILES notation for 2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline?
The canonical SMILES for 2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline is Nc1ccc(SCc2cc(F)ccc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline?
The InChIKey is KOYYZHAZXUYFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2S/c14-11-6-10(2-3-12(11)16)20-7-8-5-9(15)1-4-13(8)17(18)19/h1-6H,7,16H2.
What are the key properties of 2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline?
2-chloro-4-[(5-fluoro-2-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 2-chloro-4-[(5-fluoro-2-nitrophenyl)methylsulfanyl]aniline is sourced from PubChem (CID 79150413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).