N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline

C13H15F3N2O3 — CID 103989738

IUPACN-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
SMILESCOC1(CNc2ccc([N+](=O)[O-])cc2C(F)(F)F)CCC1
InChIInChI=1S/C13H15F3N2O3/c1-21-12(5-2-6-12)8-17-11-4-3-9(18(19)20)7-10(11)13(14,15)16/h3-4,7,17H,2,5-6,8H2,1H3
InChIKeyOCWLKTJEWKKMEL-UHFFFAOYSA-N
MW304.27 g/mol
LogP3.59
Rot. Bonds5

About N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline

N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline (PubChem CID 103989738) has the molecular formula C13H15F3N2O3 and a molecular weight of 304.27 g/mol. Its IUPAC name is N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
PubChem CID103989738
Molecular FormulaC13H15F3N2O3
Molecular Weight304.27 g/mol
Exact Mass304.10
IUPAC NameN-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
SMILESCOC1(CNc2ccc([N+](=O)[O-])cc2C(F)(F)F)CCC1
InChIInChI=1S/C13H15F3N2O3/c1-21-12(5-2-6-12)8-17-11-4-3-9(18(19)20)7-10(11)13(14,15)16/h3-4,7,17H,2,5-6,8H2,1H3
InChIKeyOCWLKTJEWKKMEL-UHFFFAOYSA-N
XLogP3.59
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 53.59
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-[(4-methoxyoxan-4-yl)methyl]-2-methyl-4-nitroaniline
CID 133399860
N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine
CID 62665379
N-[(1-methoxycyclobutyl)methyl]-5-nitro-2-(trifluoromethyl)pyridin-4-amine
CID 106832599
5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 107302364
2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705574
N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
CID 166210430
4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63227270
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
4-[(4-methoxyoxan-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 133400079
N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline
CID 102605283
3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 104918165
N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 60925778

Frequently Asked Questions

What is the IUPAC name of N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
The IUPAC name of N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline (CID 103989738) is N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline is COC1(CNc2ccc([N+](=O)[O-])cc2C(F)(F)F)CCC1.
What is the InChIKey of N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
The InChIKey is OCWLKTJEWKKMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O3/c1-21-12(5-2-6-12)8-17-11-4-3-9(18(19)20)7-10(11)13(14,15)16/h3-4,7,17H,2,5-6,8H2,1H3.
What are the key properties of N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline?
N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline has a molecular weight of 304.27 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 103989738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).