3-amino-4-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]pentanal

C15H16F3N3O2 — CID 174727937

IUPAC3-amino-4-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]pentanal
SMILESCC(c1ncc(-c2ccc(OC(F)(F)F)cc2)[nH]1)C(N)CC=O
InChIInChI=1S/C15H16F3N3O2/c1-9(12(19)6-7-22)14-20-8-13(21-14)10-2-4-11(5-3-10)23-15(16,17)18/h2-5,7-9,12H,6,19H2,1H3,(H,20,21)
InChIKeyDTDWYFFZFDSEAE-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.00
Rot. Bonds6

About 3-amino-4-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]pentanal

3-amino-4-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]pentanal (PubChem CID 174727937) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 3-amino-4-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]pentanal.

Molecular Properties

Compound Name3-amino-4-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]pentanal
PubChem CID174727937
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name3-amino-4-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]pentanal
SMILESCC(c1ncc(-c2ccc(OC(F)(F)F)cc2)[nH]1)C(N)CC=O
InChIInChI=1S/C15H16F3N3O2/c1-9(12(19)6-7-22)14-20-8-13(21-14)10-2-4-11(5-3-10)23-15(16,17)18/h2-5,7-9,12H,6,19H2,1H3,(H,20,21)
InChIKeyDTDWYFFZFDSEAE-UHFFFAOYSA-N
XLogP3.00
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]ethanamine
CID 43649795
2-(oxetan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-imidazole
CID 141415488
4-[2-[4-(trifluoromethoxy)phenyl]-1H-imidazol-5-yl]aniline
CID 68628481
1-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]ethanamine;dihydrochloride
CID 72716189
3-methyl-1-[5-(4-propan-2-yloxyphenyl)-1H-imidazol-2-yl]butan-1-amine
CID 43651267
2-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1H-imidazole
CID 141415479
2-[4-(trifluoromethoxy)phenyl]hexan-3-amine
CID 83048255
3-[5-(4-methoxyphenyl)-1H-imidazol-2-yl]butanoic acid
CID 116878799
(S)-cyclopropyl-[5-(4-fluorophenyl)-1H-imidazol-2-yl]methanamine
CID 67214433
2-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)-1H-imidazole
CID 151930953
3-[5-(4-fluorophenyl)-1H-imidazol-2-yl]butan-1-amine
CID 80544451
benzyl N-[3-[[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]methyl]oxetan-3-yl]carbamate
CID 131733118

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]pentanal?
The IUPAC name of 3-amino-4-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]pentanal (CID 174727937) is 3-amino-4-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]pentanal.
What is the SMILES notation for 3-amino-4-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]pentanal?
The canonical SMILES for 3-amino-4-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]pentanal is CC(c1ncc(-c2ccc(OC(F)(F)F)cc2)[nH]1)C(N)CC=O.
What is the InChIKey of 3-amino-4-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]pentanal?
The InChIKey is DTDWYFFZFDSEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-9(12(19)6-7-22)14-20-8-13(21-14)10-2-4-11(5-3-10)23-15(16,17)18/h2-5,7-9,12H,6,19H2,1H3,(H,20,21).
What are the key properties of 3-amino-4-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]pentanal?
3-amino-4-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]pentanal has a molecular weight of 327.31 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[5-[4-(trifluoromethoxy)phenyl]-1H-imidazol-2-yl]pentanal is sourced from PubChem (CID 174727937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).