[1-[5-(dichloromethyl)-4-nitro-2-(trifluoromethyl)phenyl]imidazol-4-yl]methanol

C12H8Cl2F3N3O3 — CID 18536744

IUPAC[1-[5-(dichloromethyl)-4-nitro-2-(trifluoromethyl)phenyl]imidazol-4-yl]methanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(-n2cnc(CO)c2)cc1C(Cl)Cl
InChIInChI=1S/C12H8Cl2F3N3O3/c13-11(14)7-1-10(19-3-6(4-21)18-5-19)8(12(15,16)17)2-9(7)20(22)23/h1-3,5,11,21H,4H2
InChIKeyPDXZPVQPJCYRPW-UHFFFAOYSA-N
MW370.11 g/mol
LogP3.77
Rot. Bonds4

About [1-[5-(dichloromethyl)-4-nitro-2-(trifluoromethyl)phenyl]imidazol-4-yl]methanol

[1-[5-(dichloromethyl)-4-nitro-2-(trifluoromethyl)phenyl]imidazol-4-yl]methanol (PubChem CID 18536744) has the molecular formula C12H8Cl2F3N3O3 and a molecular weight of 370.11 g/mol. Its IUPAC name is [1-[5-(dichloromethyl)-4-nitro-2-(trifluoromethyl)phenyl]imidazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[5-(dichloromethyl)-4-nitro-2-(trifluoromethyl)phenyl]imidazol-4-yl]methanol
PubChem CID18536744
Molecular FormulaC12H8Cl2F3N3O3
Molecular Weight370.11 g/mol
Exact Mass368.99
IUPAC Name[1-[5-(dichloromethyl)-4-nitro-2-(trifluoromethyl)phenyl]imidazol-4-yl]methanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(-n2cnc(CO)c2)cc1C(Cl)Cl
InChIInChI=1S/C12H8Cl2F3N3O3/c13-11(14)7-1-10(19-3-6(4-21)18-5-19)8(12(15,16)17)2-9(7)20(22)23/h1-3,5,11,21H,4H2
InChIKeyPDXZPVQPJCYRPW-UHFFFAOYSA-N
XLogP3.77
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.11
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-(dichloromethyl)-2-[4-(hydroxymethyl)imidazol-1-yl]-5-nitrophenol;methane
CID 142071697
[1-[2,4-bis(trifluoromethyl)phenyl]imidazol-4-yl]methanol
CID 125475269
ethyl 3-ethoxy-7-[4-(hydroxymethyl)imidazol-1-yl]-6-nitroquinoxaline-2-carboxylate
CID 18008915
3-[1-(2,4-dinitrophenyl)imidazol-4-yl]-2-hydroxypropanoic acid
CID 85434662
[5-(difluoromethyl)-4-nitro-2-pyridinyl]methanol
CID 130097958
N-[6-[4-(hydroxymethyl)imidazol-1-yl]-2,4-dioxo-7-(trifluoromethyl)-1H-quinazolin-3-yl]methanesulfonamide
CID 11697424
(2S)-2-(2,4-dinitroanilino)-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoic acid
CID 90471959
methyl (2S)-2-amino-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanoate
CID 57176735
[6-(difluoromethyl)-5-nitro-3-(trifluoromethyl)-2-pyridinyl]methanol
CID 118803451
(2S)-2-amino-N-benzyl-3-[1-(2,4-dinitrophenyl)imidazol-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 87543175
[1-[(2,4-dinitrophenyl)methyl]imidazol-4-yl]methanol
CID 106717250
[3-[5-imidazol-1-yl-2-nitro-4-(trifluoromethyl)anilino]phenyl]methanol
CID 23295778

Frequently Asked Questions

What is the IUPAC name of [1-[5-(dichloromethyl)-4-nitro-2-(trifluoromethyl)phenyl]imidazol-4-yl]methanol?
The IUPAC name of [1-[5-(dichloromethyl)-4-nitro-2-(trifluoromethyl)phenyl]imidazol-4-yl]methanol (CID 18536744) is [1-[5-(dichloromethyl)-4-nitro-2-(trifluoromethyl)phenyl]imidazol-4-yl]methanol.
What is the SMILES notation for [1-[5-(dichloromethyl)-4-nitro-2-(trifluoromethyl)phenyl]imidazol-4-yl]methanol?
The canonical SMILES for [1-[5-(dichloromethyl)-4-nitro-2-(trifluoromethyl)phenyl]imidazol-4-yl]methanol is O=[N+]([O-])c1cc(C(F)(F)F)c(-n2cnc(CO)c2)cc1C(Cl)Cl.
What is the InChIKey of [1-[5-(dichloromethyl)-4-nitro-2-(trifluoromethyl)phenyl]imidazol-4-yl]methanol?
The InChIKey is PDXZPVQPJCYRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2F3N3O3/c13-11(14)7-1-10(19-3-6(4-21)18-5-19)8(12(15,16)17)2-9(7)20(22)23/h1-3,5,11,21H,4H2.
What are the key properties of [1-[5-(dichloromethyl)-4-nitro-2-(trifluoromethyl)phenyl]imidazol-4-yl]methanol?
[1-[5-(dichloromethyl)-4-nitro-2-(trifluoromethyl)phenyl]imidazol-4-yl]methanol has a molecular weight of 370.11 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(dichloromethyl)-4-nitro-2-(trifluoromethyl)phenyl]imidazol-4-yl]methanol is sourced from PubChem (CID 18536744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).