4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline

C16H12F3N3O — CID 68628481

IUPAC4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline
SMILESNc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)[nH]2)cc1
InChIInChI=1S/C16H12F3N3O/c17-16(18,19)23-13-7-3-11(4-8-13)15-21-9-14(22-15)10-1-5-12(20)6-2-10/h1-9H,20H2,(H,21,22)
InChIKeyYLLXBIYVWDWUBJ-UHFFFAOYSA-N
MW319.29 g/mol
LogP4.22
Rot. Bonds3

About 4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline

4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline (PubChem CID 68628481) has the molecular formula C16H12F3N3O and a molecular weight of 319.29 g/mol. Its IUPAC name is 4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline.

Molecular Properties

Compound Name4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline
PubChem CID68628481
Molecular FormulaC16H12F3N3O
Molecular Weight319.29 g/mol
Exact Mass319.09
IUPAC Name4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline
SMILESNc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)[nH]2)cc1
InChIInChI=1S/C16H12F3N3O/c17-16(18,19)23-13-7-3-11(4-8-13)15-21-9-14(22-15)10-1-5-12(20)6-2-10/h1-9H,20H2,(H,21,22)
InChIKeyYLLXBIYVWDWUBJ-UHFFFAOYSA-N
XLogP4.22
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-imidazole
CID 151930953
1-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]ethanamine
CID 43649795
4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline
CID 116877775
5-(4-phenoxyphenyl)-2-[4-[5-(4-phenoxyphenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazole
CID 102431861
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-imidazole;hydrochloride
CID 18673126
2-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-imidazole
CID 141415488
(Z)-2,2-dimethyl-1-[4-[5-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]hex-3-en-3-ol
CID 135265668
6-[5-(trifluoromethoxy)-2-pyridinyl]pyridin-3-amine
CID 114281005
3-amino-4-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]pentanal
CID 174727937
3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]aniline
CID 103386906
4-[2-[4-(trifluoromethoxy)phenyl]ethenyl]aniline
CID 72575162
4-[(E)-2-[4-(trifluoromethoxy)phenyl]ethenyl]aniline
CID 59838870

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline?
The IUPAC name of 4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline (CID 68628481) is 4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline.
What is the SMILES notation for 4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline?
The canonical SMILES for 4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline is Nc1ccc(-c2cnc(-c3ccc(OC(F)(F)F)cc3)[nH]2)cc1.
What is the InChIKey of 4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline?
The InChIKey is YLLXBIYVWDWUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O/c17-16(18,19)23-13-7-3-11(4-8-13)15-21-9-14(22-15)10-1-5-12(20)6-2-10/h1-9H,20H2,(H,21,22).
What are the key properties of 4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline?
4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline has a molecular weight of 319.29 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline is sourced from PubChem (CID 68628481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).