3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline

C18H16F3N3 — CID 82558720

IUPAC3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline
SMILESNc1cccc(Cc2nccn2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H16F3N3/c19-18(20,21)15-6-4-13(5-7-15)12-24-9-8-23-17(24)11-14-2-1-3-16(22)10-14/h1-10H,11-12,22H2
InChIKeyDMGKLCSSBHPFIB-UHFFFAOYSA-N
MW331.34 g/mol
LogP4.12
Rot. Bonds4

About 3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline

3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline (PubChem CID 82558720) has the molecular formula C18H16F3N3 and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline
PubChem CID82558720
Molecular FormulaC18H16F3N3
Molecular Weight331.34 g/mol
Exact Mass331.13
IUPAC Name3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline
SMILESNc1cccc(Cc2nccn2Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C18H16F3N3/c19-18(20,21)15-6-4-13(5-7-15)12-24-9-8-23-17(24)11-14-2-1-3-16(22)10-14/h1-10H,11-12,22H2
InChIKeyDMGKLCSSBHPFIB-UHFFFAOYSA-N
XLogP4.12
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-[(1-methylimidazol-2-yl)methyl]imidazol-2-yl]methyl]aniline
CID 82558685
3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82558402
3-[2-[[4-(trifluoromethyl)phenyl]methyl]imidazol-1-yl]propan-1-amine
CID 82558553
[4-[[2-[(3-bromophenyl)methyl]imidazol-1-yl]methyl]phenyl]methanamine
CID 82558174
4-[[1-[[3-(aminomethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline
CID 82558654
4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82557919
2-ethyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazole
CID 63811781
[4-[[2-[(3,4-difluorophenyl)methyl]imidazol-1-yl]methyl]phenyl]methanamine
CID 82558352
3-[[1-[(2-methylsulfonylphenyl)methyl]imidazol-2-yl]methyl]aniline
CID 82558722
1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-amine
CID 60861273
4-[[2-[(3,5-dichlorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82558475
[4-[[2-(pyridin-4-ylmethyl)imidazol-1-yl]methyl]phenyl]methanamine
CID 82557868

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline?
The IUPAC name of 3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline (CID 82558720) is 3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline.
What is the SMILES notation for 3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline?
The canonical SMILES for 3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline is Nc1cccc(Cc2nccn2Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline?
The InChIKey is DMGKLCSSBHPFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3/c19-18(20,21)15-6-4-13(5-7-15)12-24-9-8-23-17(24)11-14-2-1-3-16(22)10-14/h1-10H,11-12,22H2.
What are the key properties of 3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline?
3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline has a molecular weight of 331.34 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline is sourced from PubChem (CID 82558720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).