3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline

C12H15FN2O3 — CID 103082049

IUPAC3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline
SMILESCOC1CCC(Nc2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H15FN2O3/c1-18-9-6-5-8(7-9)14-11-4-2-3-10(13)12(11)15(16)17/h2-4,8-9,14H,5-7H2,1H3
InChIKeyPYKQYTIZLYRQRF-UHFFFAOYSA-N
MW254.26 g/mol
LogP2.71
Rot. Bonds4

About 3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline

3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline (PubChem CID 103082049) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline
PubChem CID103082049
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline
SMILESCOC1CCC(Nc2cccc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C12H15FN2O3/c1-18-9-6-5-8(7-9)14-11-4-2-3-10(13)12(11)15(16)17/h2-4,8-9,14H,5-7H2,1H3
InChIKeyPYKQYTIZLYRQRF-UHFFFAOYSA-N
XLogP2.71
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 52.71
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

cis-methyl (1S,3R)-3-(3-fluoro-2-nitroanilino)cyclopentane-1-carboxylate
CID 122148615
2-fluoro-N-(3-methoxycyclopentyl)-4-nitroaniline
CID 103082166
N-(3-fluoro-2-nitrophenyl)piperidin-4-amine;hydrochloride
CID 53255785
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
N-(4-methoxycyclohexyl)-2-nitroaniline
CID 113414363
N-(3-methoxycyclobutyl)-2-nitroaniline
CID 104576705
N-(2,2-dimethylcyclopropyl)-3-fluoro-2-nitroaniline
CID 61397699
N-(3-fluoro-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 56804320
(3,4-dimethoxyphenyl)-[4-(3-fluoro-2-nitroanilino)piperidin-1-yl]methanone
CID 133307998
N-(3-methoxycyclopentyl)-6-methyl-3-nitropyridin-2-amine
CID 103082010
2-N-(3-methoxycyclopentyl)-3-nitropyridine-2,6-diamine
CID 114118406
1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 133366730

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline?
The IUPAC name of 3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline (CID 103082049) is 3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline.
What is the SMILES notation for 3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline?
The canonical SMILES for 3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline is COC1CCC(Nc2cccc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of 3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline?
The InChIKey is PYKQYTIZLYRQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-18-9-6-5-8(7-9)14-11-4-2-3-10(13)12(11)15(16)17/h2-4,8-9,14H,5-7H2,1H3.
What are the key properties of 3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline?
3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline has a molecular weight of 254.26 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-methoxycyclopentyl)-2-nitroaniline is sourced from PubChem (CID 103082049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).