N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline

C15H15FN2O2S — CID 107352802

IUPACN-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline
SMILESCCNc1c(CSc2cccc(F)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H15FN2O2S/c1-2-17-15-11(5-3-8-14(15)18(19)20)10-21-13-7-4-6-12(16)9-13/h3-9,17H,2,10H2,1H3
InChIKeyPMXZACLTPHRLCM-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.46
Rot. Bonds6

About N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline

N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline (PubChem CID 107352802) has the molecular formula C15H15FN2O2S and a molecular weight of 306.36 g/mol. Its IUPAC name is N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline.

Molecular Properties

Compound NameN-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline
PubChem CID107352802
Molecular FormulaC15H15FN2O2S
Molecular Weight306.36 g/mol
Exact Mass306.08
IUPAC NameN-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline
SMILESCCNc1c(CSc2cccc(F)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H15FN2O2S/c1-2-17-15-11(5-3-8-14(15)18(19)20)10-21-13-7-4-6-12(16)9-13/h3-9,17H,2,10H2,1H3
InChIKeyPMXZACLTPHRLCM-UHFFFAOYSA-N
XLogP4.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
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

2-(cyclopentylsulfanylmethyl)-N-ethyl-6-nitroaniline
CID 107352739
[2-[(2,5-difluorophenyl)sulfanylmethyl]-6-nitrophenyl]hydrazine
CID 107353455
N-ethyl-2-(3-methoxypropylsulfanylmethyl)-6-nitroaniline
CID 107352761
2-[(1-methylpyrazol-4-yl)sulfanylmethyl]-6-nitro-N-propylaniline
CID 107352694
3-[(2-amino-3-nitrophenyl)methylsulfanyl]phenol
CID 107352827
2-[[2,2-dimethylpropyl(methyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351125
N-[(3-fluorophenyl)methyl]-2-methyl-6-nitroaniline
CID 78918499
N-ethyl-2-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-6-nitroaniline
CID 107350917
N-ethyl-2-(2-methoxyethoxymethyl)-6-nitroaniline
CID 107352178
N-ethyl-2-[(N-methylanilino)methyl]-6-nitroaniline
CID 107350686
2-[(2-methylfuran-3-yl)sulfanylmethyl]-6-nitro-N-propylaniline
CID 107782337
5-[(2-fluoro-3-nitrophenyl)methylsulfanyl]-2,3-dihydro-1H-indene
CID 107349678

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline?
The IUPAC name of N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline (CID 107352802) is N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline.
What is the SMILES notation for N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline?
The canonical SMILES for N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline is CCNc1c(CSc2cccc(F)c2)cccc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline?
The InChIKey is PMXZACLTPHRLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2S/c1-2-17-15-11(5-3-8-14(15)18(19)20)10-21-13-7-4-6-12(16)9-13/h3-9,17H,2,10H2,1H3.
What are the key properties of N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline?
N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline has a molecular weight of 306.36 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]-6-nitroaniline is sourced from PubChem (CID 107352802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).