3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline

C14H12F2N2O2S — CID 80873370

IUPAC3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline
SMILESCCNc1cccc(Sc2cc(F)ccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C14H12F2N2O2S/c1-2-17-11-4-3-5-12(14(11)18(19)20)21-13-8-9(15)6-7-10(13)16/h3-8,17H,2H2,1H3
InChIKeyNBSKZEDDHMHKPS-UHFFFAOYSA-N
MW310.33 g/mol
LogP4.46
Rot. Bonds5

About 3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline

3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline (PubChem CID 80873370) has the molecular formula C14H12F2N2O2S and a molecular weight of 310.33 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline.

Molecular Properties

Compound Name3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline
PubChem CID80873370
Molecular FormulaC14H12F2N2O2S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline
SMILESCCNc1cccc(Sc2cc(F)ccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C14H12F2N2O2S/c1-2-17-11-4-3-5-12(14(11)18(19)20)21-13-8-9(15)6-7-10(13)16/h3-8,17H,2H2,1H3
InChIKeyNBSKZEDDHMHKPS-UHFFFAOYSA-N
XLogP4.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 54.46
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-(4-chlorophenyl)sulfanyl-N-ethyl-2-nitroaniline
CID 80888370
N-ethyl-2-nitro-3-phenylsulfanylaniline
CID 80886937
N-ethyl-2-nitro-3-pyrimidin-2-ylsulfanylaniline
CID 80888168
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-N-(5-chloro-2-fluorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80773568
3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline
CID 80880492
N-ethyl-2-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)aniline
CID 80884589
N-ethyl-3-(1H-imidazol-2-ylsulfanyl)-2-nitroaniline
CID 107784897
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
N-ethyl-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-nitroaniline
CID 80882468
3-N-(2-bromo-5-chlorophenyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 81261536
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline?
The IUPAC name of 3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline (CID 80873370) is 3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline.
What is the SMILES notation for 3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline?
The canonical SMILES for 3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline is CCNc1cccc(Sc2cc(F)ccc2F)c1[N+](=O)[O-].
What is the InChIKey of 3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline?
The InChIKey is NBSKZEDDHMHKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2S/c1-2-17-11-4-3-5-12(14(11)18(19)20)21-13-8-9(15)6-7-10(13)16/h3-8,17H,2H2,1H3.
What are the key properties of 3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline?
3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline has a molecular weight of 310.33 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-difluorophenyl)sulfanyl-N-ethyl-2-nitroaniline is sourced from PubChem (CID 80873370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).