N-(fluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline

C18H18F4N4 — CID 162235773

IUPACN-(fluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
SMILESCc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.FCNc1ccccc1
InChIInChI=1S/C11H10F3N3.C7H8FN/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;8-6-9-7-4-2-1-3-5-7/h2-6H,15H2,1H3;1-5,9H,6H2
InChIKeyZWANGBKVPVYBTA-UHFFFAOYSA-N
MW366.36 g/mol
LogP4.81
Rot. Bonds3

About N-(fluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline

N-(fluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline (PubChem CID 162235773) has the molecular formula C18H18F4N4 and a molecular weight of 366.36 g/mol. Its IUPAC name is N-(fluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(fluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
PubChem CID162235773
Molecular FormulaC18H18F4N4
Molecular Weight366.36 g/mol
Exact Mass366.15
IUPAC NameN-(fluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
SMILESCc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.FCNc1ccccc1
InChIInChI=1S/C11H10F3N3.C7H8FN/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;8-6-9-7-4-2-1-3-5-7/h2-6H,15H2,1H3;1-5,9H,6H2
InChIKeyZWANGBKVPVYBTA-UHFFFAOYSA-N
XLogP4.81
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-tert-butyl-5-(4-methylimidazol-1-yl)aniline
CID 71743860
N-tert-butyl-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
CID 166898562
1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole
CID 67891313
2-amino-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 141158553
1-chloro-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol
CID 168636468
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 177380087
1-[3-amino-5-(trifluoromethyl)phenyl]imidazole-4-carbaldehyde
CID 141490749
N-hydroxy-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 122698167
3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]-1-benzofuran-3-carboxylic acid
CID 162621471
1-[3-hex-3-en-2-yl-5-(trifluoromethyl)phenyl]-4-methylimidazole
CID 91135104
ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole
CID 143370864
3,4-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;ethane
CID 162361882

Frequently Asked Questions

What is the IUPAC name of N-(fluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline?
The IUPAC name of N-(fluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline (CID 162235773) is N-(fluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for N-(fluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline?
The canonical SMILES for N-(fluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline is Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.FCNc1ccccc1.
What is the InChIKey of N-(fluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline?
The InChIKey is ZWANGBKVPVYBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3.C7H8FN/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;8-6-9-7-4-2-1-3-5-7/h2-6H,15H2,1H3;1-5,9H,6H2.
What are the key properties of N-(fluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline?
N-(fluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline has a molecular weight of 366.36 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(fluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 162235773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).