N-benzyl-5-imidazol-1-yl-4-nitro-2-(trifluoromethyl)aniline;4-N-benzyl-2-imidazol-1-yl-5-(trifluoromethyl)benzene-1,4-diamine

C34H28F6N8O2 — CID 158750735

IUPACN-benzyl-5-imidazol-1-yl-4-nitro-2-(trifluoromethyl)aniline;4-N-benzyl-2-imidazol-1-yl-5-(trifluoromethyl)benzene-1,4-diamine
SMILESNc1cc(C(F)(F)F)c(NCc2ccccc2)cc1-n1ccnc1.O=[N+]([O-])c1cc(C(F)(F)F)c(NCc2ccccc2)cc1-n1ccnc1
InChIInChI=1S/C17H13F3N4O2.C17H15F3N4/c18-17(19,20)13-8-16(24(25)26)15(23-7-6-21-11-23)9-14(13)22-10-12-4-2-1-3-5-12;18-17(19,20)13-8-14(21)16(24-7-6-22-11-24)9-15(13)23-10-12-4-2-1-3-5-12/h1-9,11,22H,10H2;1-9,11,23H,10,21H2
InChIKeyINLHFXKUOCQMCC-UHFFFAOYSA-N
MW694.64 g/mol
LogP8.50
Rot. Bonds9

About N-benzyl-5-imidazol-1-yl-4-nitro-2-(trifluoromethyl)aniline;4-N-benzyl-2-imidazol-1-yl-5-(trifluoromethyl)benzene-1,4-diamine

N-benzyl-5-imidazol-1-yl-4-nitro-2-(trifluoromethyl)aniline;4-N-benzyl-2-imidazol-1-yl-5-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 158750735) has the molecular formula C34H28F6N8O2 and a molecular weight of 694.64 g/mol. Its IUPAC name is N-benzyl-5-imidazol-1-yl-4-nitro-2-(trifluoromethyl)aniline;4-N-benzyl-2-imidazol-1-yl-5-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound NameN-benzyl-5-imidazol-1-yl-4-nitro-2-(trifluoromethyl)aniline;4-N-benzyl-2-imidazol-1-yl-5-(trifluoromethyl)benzene-1,4-diamine
PubChem CID158750735
Molecular FormulaC34H28F6N8O2
Molecular Weight694.64 g/mol
Exact Mass694.22
IUPAC NameN-benzyl-5-imidazol-1-yl-4-nitro-2-(trifluoromethyl)aniline;4-N-benzyl-2-imidazol-1-yl-5-(trifluoromethyl)benzene-1,4-diamine
SMILESNc1cc(C(F)(F)F)c(NCc2ccccc2)cc1-n1ccnc1.O=[N+]([O-])c1cc(C(F)(F)F)c(NCc2ccccc2)cc1-n1ccnc1
InChIInChI=1S/C17H13F3N4O2.C17H15F3N4/c18-17(19,20)13-8-16(24(25)26)15(23-7-6-21-11-23)9-14(13)22-10-12-4-2-1-3-5-12;18-17(19,20)13-8-14(21)16(24-7-6-22-11-24)9-15(13)23-10-12-4-2-1-3-5-12/h1-9,11,22H,10H2;1-9,11,23H,10,21H2
InChIKeyINLHFXKUOCQMCC-UHFFFAOYSA-N
XLogP8.50
TPSA128.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.64
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-imidazol-1-yl-4-nitro-2-(trifluoromethyl)aniline;4-N-benzyl-2-imidazol-1-yl-5-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of N-benzyl-5-imidazol-1-yl-4-nitro-2-(trifluoromethyl)aniline;4-N-benzyl-2-imidazol-1-yl-5-(trifluoromethyl)benzene-1,4-diamine (CID 158750735) is N-benzyl-5-imidazol-1-yl-4-nitro-2-(trifluoromethyl)aniline;4-N-benzyl-2-imidazol-1-yl-5-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for N-benzyl-5-imidazol-1-yl-4-nitro-2-(trifluoromethyl)aniline;4-N-benzyl-2-imidazol-1-yl-5-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for N-benzyl-5-imidazol-1-yl-4-nitro-2-(trifluoromethyl)aniline;4-N-benzyl-2-imidazol-1-yl-5-(trifluoromethyl)benzene-1,4-diamine is Nc1cc(C(F)(F)F)c(NCc2ccccc2)cc1-n1ccnc1.O=[N+]([O-])c1cc(C(F)(F)F)c(NCc2ccccc2)cc1-n1ccnc1.
What is the InChIKey of N-benzyl-5-imidazol-1-yl-4-nitro-2-(trifluoromethyl)aniline;4-N-benzyl-2-imidazol-1-yl-5-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is INLHFXKUOCQMCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2.C17H15F3N4/c18-17(19,20)13-8-16(24(25)26)15(23-7-6-21-11-23)9-14(13)22-10-12-4-2-1-3-5-12;18-17(19,20)13-8-14(21)16(24-7-6-22-11-24)9-15(13)23-10-12-4-2-1-3-5-12/h1-9,11,22H,10H2;1-9,11,23H,10,21H2.
What are the key properties of N-benzyl-5-imidazol-1-yl-4-nitro-2-(trifluoromethyl)aniline;4-N-benzyl-2-imidazol-1-yl-5-(trifluoromethyl)benzene-1,4-diamine?
N-benzyl-5-imidazol-1-yl-4-nitro-2-(trifluoromethyl)aniline;4-N-benzyl-2-imidazol-1-yl-5-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 694.64 g/mol, XLogP of 8.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-imidazol-1-yl-4-nitro-2-(trifluoromethyl)aniline;4-N-benzyl-2-imidazol-1-yl-5-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 158750735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).