3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline

C13H9ClF2N2O2S — CID 104838704

IUPAC3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline
SMILESO=[N+]([O-])c1c(Cl)cccc1Nc1ccccc1SC(F)F
InChIInChI=1S/C13H9ClF2N2O2S/c14-8-4-3-6-10(12(8)18(19)20)17-9-5-1-2-7-11(9)21-13(15)16/h1-7,13,17H
InChIKeyJJTBJAVDULMKCQ-UHFFFAOYSA-N
MW330.74 g/mol
LogP5.31
Rot. Bonds5

About 3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline

3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline (PubChem CID 104838704) has the molecular formula C13H9ClF2N2O2S and a molecular weight of 330.74 g/mol. Its IUPAC name is 3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline
PubChem CID104838704
Molecular FormulaC13H9ClF2N2O2S
Molecular Weight330.74 g/mol
Exact Mass330.00
IUPAC Name3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline
SMILESO=[N+]([O-])c1c(Cl)cccc1Nc1ccccc1SC(F)F
InChIInChI=1S/C13H9ClF2N2O2S/c14-8-4-3-6-10(12(8)18(19)20)17-9-5-1-2-7-11(9)21-13(15)16/h1-7,13,17H
InChIKeyJJTBJAVDULMKCQ-UHFFFAOYSA-N
XLogP5.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.74
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645657
6-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-5-nitropyrimidin-4-amine
CID 62100853
N-(2-bromophenyl)-3-chloro-2-nitroaniline
CID 104838746
3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744
3-fluoro-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107645666
3-chloro-N-(3,5-difluorophenyl)-2-nitroaniline
CID 104838755
2-chloro-N-(3-chloro-2-nitrophenyl)-6-methylaniline
CID 113459316
3-chloro-N-(3-chlorophenyl)-2-nitroaniline
CID 113459239
3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
CID 71609935
3-chloro-N-(4-ethylphenyl)-2-nitroaniline
CID 113459244
3-hydrazinyl-N-(2-methylsulfanylphenyl)-2-nitroaniline
CID 107647332
3-(2-chloroanilino)-2-nitrobenzoic acid
CID 115542075

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline?
The IUPAC name of 3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline (CID 104838704) is 3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline?
The canonical SMILES for 3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline is O=[N+]([O-])c1c(Cl)cccc1Nc1ccccc1SC(F)F.
What is the InChIKey of 3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline?
The InChIKey is JJTBJAVDULMKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N2O2S/c14-8-4-3-6-10(12(8)18(19)20)17-9-5-1-2-7-11(9)21-13(15)16/h1-7,13,17H.
What are the key properties of 3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline?
3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline has a molecular weight of 330.74 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(difluoromethylsulfanyl)phenyl]-2-nitroaniline is sourced from PubChem (CID 104838704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).