[3-[5-imidazol-1-yl-2-nitro-4-(trifluoromethyl)anilino]phenyl]methanol

C17H13F3N4O3 — CID 23295778

IUPAC[3-[5-imidazol-1-yl-2-nitro-4-(trifluoromethyl)anilino]phenyl]methanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(-n2ccnc2)cc1Nc1cccc(CO)c1
InChIInChI=1S/C17H13F3N4O3/c18-17(19,20)13-7-16(24(26)27)14(8-15(13)23-5-4-21-10-23)22-12-3-1-2-11(6-12)9-25/h1-8,10,22,25H,9H2
InChIKeySAJNHQUQDOXFRS-UHFFFAOYSA-N
MW378.31 g/mol
LogP4.04
Rot. Bonds5

About [3-[5-imidazol-1-yl-2-nitro-4-(trifluoromethyl)anilino]phenyl]methanol

[3-[5-imidazol-1-yl-2-nitro-4-(trifluoromethyl)anilino]phenyl]methanol (PubChem CID 23295778) has the molecular formula C17H13F3N4O3 and a molecular weight of 378.31 g/mol. Its IUPAC name is [3-[5-imidazol-1-yl-2-nitro-4-(trifluoromethyl)anilino]phenyl]methanol.

Molecular Properties

Compound Name[3-[5-imidazol-1-yl-2-nitro-4-(trifluoromethyl)anilino]phenyl]methanol
PubChem CID23295778
Molecular FormulaC17H13F3N4O3
Molecular Weight378.31 g/mol
Exact Mass378.09
IUPAC Name[3-[5-imidazol-1-yl-2-nitro-4-(trifluoromethyl)anilino]phenyl]methanol
SMILESO=[N+]([O-])c1cc(C(F)(F)F)c(-n2ccnc2)cc1Nc1cccc(CO)c1
InChIInChI=1S/C17H13F3N4O3/c18-17(19,20)13-7-16(24(26)27)14(8-15(13)23-5-4-21-10-23)22-12-3-1-2-11(6-12)9-25/h1-8,10,22,25H,9H2
InChIKeySAJNHQUQDOXFRS-UHFFFAOYSA-N
XLogP4.04
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-imidazol-1-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 39717442
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60535989
N-[3-(hydroxymethyl)phenyl]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 9092335
4-imidazol-1-yl-3-nitro-N-[[3-(phenoxymethyl)phenyl]methyl]benzamide
CID 52707158
4-imidazol-1-yl-N-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 55795064
N-methyl-3-nitro-4-[3-(3,3,3-trifluoropropyl)anilino]benzamide
CID 133347713
4-imidazol-1-yl-N-naphthalen-1-yl-3-nitrobenzamide
CID 7996640
N-ethyl-3-imidazol-1-yl-4-nitrobenzamide
CID 82989026
4-[(3-fluoro-4-imidazol-1-ylphenyl)methylamino]-N-methyl-3-nitrobenzamide
CID 47983181
3-[2-nitro-4-(trifluoromethyl)anilino]phenol
CID 4763940
tert-butyl 2-(4-acetyl-5-imidazol-1-yl-2-nitroanilino)acetate
CID 18695422
3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid
CID 155290854

Frequently Asked Questions

What is the IUPAC name of [3-[5-imidazol-1-yl-2-nitro-4-(trifluoromethyl)anilino]phenyl]methanol?
The IUPAC name of [3-[5-imidazol-1-yl-2-nitro-4-(trifluoromethyl)anilino]phenyl]methanol (CID 23295778) is [3-[5-imidazol-1-yl-2-nitro-4-(trifluoromethyl)anilino]phenyl]methanol.
What is the SMILES notation for [3-[5-imidazol-1-yl-2-nitro-4-(trifluoromethyl)anilino]phenyl]methanol?
The canonical SMILES for [3-[5-imidazol-1-yl-2-nitro-4-(trifluoromethyl)anilino]phenyl]methanol is O=[N+]([O-])c1cc(C(F)(F)F)c(-n2ccnc2)cc1Nc1cccc(CO)c1.
What is the InChIKey of [3-[5-imidazol-1-yl-2-nitro-4-(trifluoromethyl)anilino]phenyl]methanol?
The InChIKey is SAJNHQUQDOXFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3/c18-17(19,20)13-7-16(24(26)27)14(8-15(13)23-5-4-21-10-23)22-12-3-1-2-11(6-12)9-25/h1-8,10,22,25H,9H2.
What are the key properties of [3-[5-imidazol-1-yl-2-nitro-4-(trifluoromethyl)anilino]phenyl]methanol?
[3-[5-imidazol-1-yl-2-nitro-4-(trifluoromethyl)anilino]phenyl]methanol has a molecular weight of 378.31 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-imidazol-1-yl-2-nitro-4-(trifluoromethyl)anilino]phenyl]methanol is sourced from PubChem (CID 23295778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).