5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline

C13H17FN2O3 — CID 107302345

IUPAC5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
SMILESCOC1CC(Nc2cc(F)ccc2[N+](=O)[O-])C1(C)C
InChIInChI=1S/C13H17FN2O3/c1-13(2)11(7-12(13)19-3)15-9-6-8(14)4-5-10(9)16(17)18/h4-6,11-12,15H,7H2,1-3H3
InChIKeyJGQITADPSIGAQA-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.96
Rot. Bonds4

About 5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline

5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline (PubChem CID 107302345) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline.

Molecular Properties

Compound Name5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
PubChem CID107302345
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
SMILESCOC1CC(Nc2cc(F)ccc2[N+](=O)[O-])C1(C)C
InChIInChI=1S/C13H17FN2O3/c1-13(2)11(7-12(13)19-3)15-9-6-8(14)4-5-10(9)16(17)18/h4-6,11-12,15H,7H2,1-3H3
InChIKeyJGQITADPSIGAQA-UHFFFAOYSA-N
XLogP2.96
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.96
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-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline
CID 103742787
N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 103742824
N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
CID 103742777
3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
CID 104917855
(4S)-N-(5-fluoro-2-nitrophenyl)-4-methoxypyrrolidin-3-amine
CID 62378345
3-(4-fluoro-2-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine
CID 66350692
3-(5-methoxy-2-nitroanilino)-2,2-dimethylcyclobutan-1-ol
CID 114630159
N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methyl-3-nitropyridin-2-amine
CID 103742736
N-cyclopentyl-5-fluoro-2-nitroaniline
CID 62376758
N-[(5-bromo-2-nitrophenyl)methyl]-3-methoxy-2,2-dimethylcyclobutan-1-amine
CID 103859182
5-(5-fluoro-2-nitroanilino)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 18549079
N-(5-fluoro-2-nitrophenyl)-2-methylpiperidin-4-amine
CID 106996155

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline?
The IUPAC name of 5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline (CID 107302345) is 5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline.
What is the SMILES notation for 5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline?
The canonical SMILES for 5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline is COC1CC(Nc2cc(F)ccc2[N+](=O)[O-])C1(C)C.
What is the InChIKey of 5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline?
The InChIKey is JGQITADPSIGAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-13(2)11(7-12(13)19-3)15-9-6-8(14)4-5-10(9)16(17)18/h4-6,11-12,15H,7H2,1-3H3.
What are the key properties of 5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline?
5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline has a molecular weight of 268.29 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline is sourced from PubChem (CID 107302345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).