N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline

C13H17F3N2O2 — CID 104828660

IUPACN-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)C(C)(C)C
InChIInChI=1S/C13H17F3N2O2/c1-8(12(2,3)4)17-11-6-5-9(18(19)20)7-10(11)13(14,15)16/h5-8,17H,1-4H3
InChIKeyVBSOIFXJBIHXBF-UHFFFAOYSA-N
MW290.29 g/mol
LogP4.46
Rot. Bonds3

About N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline

N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline (PubChem CID 104828660) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
PubChem CID104828660
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC NameN-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)C(C)(C)C
InChIInChI=1S/C13H17F3N2O2/c1-8(12(2,3)4)17-11-6-5-9(18(19)20)7-10(11)13(14,15)16/h5-8,17H,1-4H3
InChIKeyVBSOIFXJBIHXBF-UHFFFAOYSA-N
XLogP4.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline
CID 115685841
N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine
CID 62665379
2-[4-nitro-2-(trifluoromethyl)anilino]propanamide
CID 54935716
N-(dicyclopropylmethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 61482384
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301
2-bromo-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 114014303
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63227270
N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 60925778
2,2,2-trifluoro-N-[4-nitro-2-(trifluoromethyl)phenyl]acetamide
CID 18543314
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
CID 166210430

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline (CID 104828660) is N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline is CC(Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline?
The InChIKey is VBSOIFXJBIHXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-8(12(2,3)4)17-11-6-5-9(18(19)20)7-10(11)13(14,15)16/h5-8,17H,1-4H3.
What are the key properties of N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline?
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline has a molecular weight of 290.29 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 104828660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).