N-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline

C12H13F3N2O3 — CID 104576762

IUPACN-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline
SMILESCOC1CC(Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O3/c1-20-9-4-7(5-9)16-11-3-2-8(17(18)19)6-10(11)12(13,14)15/h2-3,6-7,9,16H,4-5H2,1H3
InChIKeyKXVDDWISSHTVGB-UHFFFAOYSA-N
MW290.24 g/mol
LogP3.20
Rot. Bonds4

About N-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline

N-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline (PubChem CID 104576762) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is N-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline
PubChem CID104576762
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC NameN-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline
SMILESCOC1CC(Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)C1
InChIInChI=1S/C12H13F3N2O3/c1-20-9-4-7(5-9)16-11-3-2-8(17(18)19)6-10(11)12(13,14)15/h2-3,6-7,9,16H,4-5H2,1H3
InChIKeyKXVDDWISSHTVGB-UHFFFAOYSA-N
XLogP3.20
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 53.20
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-4-nitro-2-(trifluoromethyl)aniline
CID 54935524
2-fluoro-N-(3-methoxycyclopentyl)-4-nitroaniline
CID 103082166
N-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-amine
CID 63318856
1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one
CID 133342281
2-[4-[4-nitro-2-(trifluoromethyl)anilino]piperidin-1-yl]cyclohexan-1-ol
CID 133376347
N-(2-methylcyclopentyl)-4-nitro-2-(trifluoromethyl)aniline
CID 63540588
2-methoxy-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826250
2-chloro-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826236
N-(dicyclopropylmethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 61482384
N-(3-methoxycyclobutyl)-2-nitroaniline
CID 104576705
N-[(3-methylcyclopentyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 107413783
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline?
The IUPAC name of N-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline (CID 104576762) is N-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline is COC1CC(Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)C1.
What is the InChIKey of N-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline?
The InChIKey is KXVDDWISSHTVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-20-9-4-7(5-9)16-11-3-2-8(17(18)19)6-10(11)12(13,14)15/h2-3,6-7,9,16H,4-5H2,1H3.
What are the key properties of N-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline?
N-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline has a molecular weight of 290.24 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxycyclobutyl)-4-nitro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 104576762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).