N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline

C13H17FN2O2S — CID 107302339

IUPACN-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline
SMILESCCSC1CCC(Nc2cc(F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17FN2O2S/c1-2-19-11-5-4-10(8-11)15-12-7-9(14)3-6-13(12)16(17)18/h3,6-7,10-11,15H,2,4-5,8H2,1H3
InChIKeyCQJTUNZKQCNZEM-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.82
Rot. Bonds5

About N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline

N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline (PubChem CID 107302339) has the molecular formula C13H17FN2O2S and a molecular weight of 284.36 g/mol. Its IUPAC name is N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline.

Molecular Properties

Compound NameN-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline
PubChem CID107302339
Molecular FormulaC13H17FN2O2S
Molecular Weight284.36 g/mol
Exact Mass284.10
IUPAC NameN-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline
SMILESCCSC1CCC(Nc2cc(F)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17FN2O2S/c1-2-19-11-5-4-10(8-11)15-12-7-9(14)3-6-13(12)16(17)18/h3,6-7,10-11,15H,2,4-5,8H2,1H3
InChIKeyCQJTUNZKQCNZEM-UHFFFAOYSA-N
XLogP3.82
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.82
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

N-cyclopentyl-5-fluoro-2-nitroaniline
CID 62376758
N-(5-fluoro-2-nitrophenyl)-2-methylpiperidin-4-amine
CID 106996155
N-(5-fluoro-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62375924
5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 18549079
tert-butyl N-[3-(5-fluoro-2-nitroanilino)cyclohexyl]carbamate
CID 113268191
N-(5-fluoro-2-nitrophenyl)spiro[4.5]decan-8-amine
CID 114817805
3-ethylsulfanyl-N-[(2-nitrophenyl)methyl]cyclopentan-1-amine
CID 103926221
6-chloro-N-(3-ethylsulfanylcyclopentyl)-4-nitropyridin-2-amine
CID 103888843
N-cyclopropyl-N'-(5-fluoro-2-nitrophenyl)ethane-1,2-diamine
CID 62665396
N-(3-ethylsulfanylcyclopentyl)-5-nitropyridin-2-amine
CID 113244226
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 103702417
5-chloro-N-(3,4-dimethylcyclohexyl)-2-nitroaniline
CID 64733980

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline?
The IUPAC name of N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline (CID 107302339) is N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline.
What is the SMILES notation for N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline?
The canonical SMILES for N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline is CCSC1CCC(Nc2cc(F)ccc2[N+](=O)[O-])C1.
What is the InChIKey of N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline?
The InChIKey is CQJTUNZKQCNZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2S/c1-2-19-11-5-4-10(8-11)15-12-7-9(14)3-6-13(12)16(17)18/h3,6-7,10-11,15H,2,4-5,8H2,1H3.
What are the key properties of N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline?
N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline has a molecular weight of 284.36 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylsulfanylcyclopentyl)-5-fluoro-2-nitroaniline is sourced from PubChem (CID 107302339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).