4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline

C17H20F3N3O2 — CID 160819581

IUPAC4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline
SMILESCC(C)(C)c1ccc(N)cc1.Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C10H15N.C7H5F3N2O2/c1-10(2,3)8-4-6-9(11)7-5-8;8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h4-7H,11H2,1-3H3;1-3H,11H2
InChIKeySFIXRGBNOLUPQT-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.76
Rot. Bonds1

About 4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline

4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline (PubChem CID 160819581) has the molecular formula C17H20F3N3O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline
PubChem CID160819581
Molecular FormulaC17H20F3N3O2
Molecular Weight355.36 g/mol
Exact Mass355.15
IUPAC Name4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline
SMILESCC(C)(C)c1ccc(N)cc1.Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C10H15N.C7H5F3N2O2/c1-10(2,3)8-4-6-9(11)7-5-8;8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h4-7H,11H2,1-3H3;1-3H,11H2
InChIKeySFIXRGBNOLUPQT-UHFFFAOYSA-N
XLogP4.76
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
(1S)-1-amino-1-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 126600627
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
azane;4-nitro-3-(trifluoromethyl)phenol
CID 171929211
3-(4-bromophenoxy)-2-methylpropanal;4-nitro-3-(trifluoromethyl)aniline
CID 143036868
2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine
CID 64536993
(1R)-N-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
CID 165351611
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795
4-nitroaniline;4-(trifluoromethyl)aniline
CID 175448311
(2S)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 12015619
[4-[4-nitro-3-(trifluoromethyl)benzoyl]phenyl]-[4-nitro-3-(trifluoromethyl)phenyl]methanone
CID 86190573
4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
CID 119015946

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline?
The IUPAC name of 4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline (CID 160819581) is 4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline is CC(C)(C)c1ccc(N)cc1.Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline?
The InChIKey is SFIXRGBNOLUPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N.C7H5F3N2O2/c1-10(2,3)8-4-6-9(11)7-5-8;8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h4-7H,11H2,1-3H3;1-3H,11H2.
What are the key properties of 4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline?
4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline has a molecular weight of 355.36 g/mol, XLogP of 4.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylaniline;4-nitro-3-(trifluoromethyl)aniline is sourced from PubChem (CID 160819581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).