N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline

C13H17FN2O2 — CID 81310002

IUPACN-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline
SMILESCC(Nc1c(F)cccc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C13H17FN2O2/c1-9(10-5-2-3-6-10)15-13-11(14)7-4-8-12(13)16(17)18/h4,7-10,15H,2-3,5-6H2,1H3
InChIKeyOFBQDVDQUBWUOC-UHFFFAOYSA-N
MW252.29 g/mol
LogP3.72
Rot. Bonds4

About N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline

N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline (PubChem CID 81310002) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline.

Molecular Properties

Compound NameN-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline
PubChem CID81310002
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC NameN-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline
SMILESCC(Nc1c(F)cccc1[N+](=O)[O-])C1CCCC1
InChIInChI=1S/C13H17FN2O2/c1-9(10-5-2-3-6-10)15-13-11(14)7-4-8-12(13)16(17)18/h4,7-10,15H,2-3,5-6H2,1H3
InChIKeyOFBQDVDQUBWUOC-UHFFFAOYSA-N
XLogP3.72
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1-cyclopentylethylamino)-3-nitrobenzoic acid
CID 115932445
N-(dicyclopropylmethyl)-2-fluoro-6-nitroaniline
CID 81309811
N-(1-cyclopropylethyl)-2,6-difluoroaniline
CID 43123985
N-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline
CID 81306465
(1S)-1-cyclopentyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349341
N-(2-fluoro-6-nitrophenyl)oxepan-4-amine
CID 81310438
3-(2-fluoro-6-nitroanilino)-2-methylbutan-2-ol
CID 81310688
N-(1-cyclohexylethyl)-3-nitropyridin-2-amine
CID 62406132
N-(2-fluoro-6-nitrophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 81305631
N-(1-cyclopentylethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883215
N-[(1R)-1-cyclohexylethyl]-3-nitroquinolin-4-amine
CID 162716248
(1S)-1-cyclopentyl-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81385572

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline?
The IUPAC name of N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline (CID 81310002) is N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline.
What is the SMILES notation for N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline?
The canonical SMILES for N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline is CC(Nc1c(F)cccc1[N+](=O)[O-])C1CCCC1.
What is the InChIKey of N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline?
The InChIKey is OFBQDVDQUBWUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-9(10-5-2-3-6-10)15-13-11(14)7-4-8-12(13)16(17)18/h4,7-10,15H,2-3,5-6H2,1H3.
What are the key properties of N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline?
N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline has a molecular weight of 252.29 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopentylethyl)-2-fluoro-6-nitroaniline is sourced from PubChem (CID 81310002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).