2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline

C13H17FN2O3 — CID 103742787

IUPAC2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline
SMILESCOC1CC(Nc2ccc([N+](=O)[O-])cc2F)C1(C)C
InChIInChI=1S/C13H17FN2O3/c1-13(2)11(7-12(13)19-3)15-10-5-4-8(16(17)18)6-9(10)14/h4-6,11-12,15H,7H2,1-3H3
InChIKeyGAXHWXVHXUBWEL-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.96
Rot. Bonds4

About 2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline

2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline (PubChem CID 103742787) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline
PubChem CID103742787
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline
SMILESCOC1CC(Nc2ccc([N+](=O)[O-])cc2F)C1(C)C
InChIInChI=1S/C13H17FN2O3/c1-13(2)11(7-12(13)19-3)15-10-5-4-8(16(17)18)6-9(10)14/h4-6,11-12,15H,7H2,1-3H3
InChIKeyGAXHWXVHXUBWEL-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

N-(3-methoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
CID 103742777
5-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
CID 107302345
2-fluoro-N-(3-methoxycyclopentyl)-4-nitroaniline
CID 103082166
3-methoxy-N-(3-methoxy-2,2-dimethylcyclobutyl)-2-nitroaniline
CID 104917855
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-methyl-4-nitroaniline
CID 64851910
N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 103742824
N-(2-fluoro-4-nitrophenyl)-1-methyl-2,2-diphenylazetidin-3-amine
CID 174481444
2-chloro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitrobenzamide
CID 103742297
N-(2,5-dimethylcyclohexyl)-2-fluoro-4-nitroaniline
CID 64762309
3-N-(2-fluoro-4-nitrophenyl)cyclopentane-1,3-diamine
CID 79461374
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2-fluoro-4-methylaniline
CID 64853264
N-(3-methoxy-2,2-dimethylcyclobutyl)-5-methyl-3-nitropyridin-2-amine
CID 103742736

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline?
The IUPAC name of 2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline (CID 103742787) is 2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline.
What is the SMILES notation for 2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline?
The canonical SMILES for 2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline is COC1CC(Nc2ccc([N+](=O)[O-])cc2F)C1(C)C.
What is the InChIKey of 2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline?
The InChIKey is GAXHWXVHXUBWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-13(2)11(7-12(13)19-3)15-10-5-4-8(16(17)18)6-9(10)14/h4-6,11-12,15H,7H2,1-3H3.
What are the key properties of 2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline?
2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-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 2-fluoro-N-(3-methoxy-2,2-dimethylcyclobutyl)-4-nitroaniline is sourced from PubChem (CID 103742787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).