4-(trifluoromethoxy)benzene-1,2-diamine;6-(trifluoromethoxy)-1H-benzimidazole

C15H12F6N4O2 — CID 159077762

IUPAC4-(trifluoromethoxy)benzene-1,2-diamine;6-(trifluoromethoxy)-1H-benzimidazole
SMILESFC(F)(F)Oc1ccc2nc[nH]c2c1.Nc1ccc(OC(F)(F)F)cc1N
InChIInChI=1S/C8H5F3N2O.C7H7F3N2O/c9-8(10,11)14-5-1-2-6-7(3-5)13-4-12-6;8-7(9,10)13-4-1-2-5(11)6(12)3-4/h1-4H,(H,12,13);1-3H,11-12H2
InChIKeyKALSGZPQNCOJFE-UHFFFAOYSA-N
MW394.28 g/mol
LogP4.21
Rot. Bonds2

About 4-(trifluoromethoxy)benzene-1,2-diamine;6-(trifluoromethoxy)-1H-benzimidazole

4-(trifluoromethoxy)benzene-1,2-diamine;6-(trifluoromethoxy)-1H-benzimidazole (PubChem CID 159077762) has the molecular formula C15H12F6N4O2 and a molecular weight of 394.28 g/mol. Its IUPAC name is 4-(trifluoromethoxy)benzene-1,2-diamine;6-(trifluoromethoxy)-1H-benzimidazole.

Molecular Properties

Compound Name4-(trifluoromethoxy)benzene-1,2-diamine;6-(trifluoromethoxy)-1H-benzimidazole
PubChem CID159077762
Molecular FormulaC15H12F6N4O2
Molecular Weight394.28 g/mol
Exact Mass394.09
IUPAC Name4-(trifluoromethoxy)benzene-1,2-diamine;6-(trifluoromethoxy)-1H-benzimidazole
SMILESFC(F)(F)Oc1ccc2nc[nH]c2c1.Nc1ccc(OC(F)(F)F)cc1N
InChIInChI=1S/C8H5F3N2O.C7H7F3N2O/c9-8(10,11)14-5-1-2-6-7(3-5)13-4-12-6;8-7(9,10)13-4-1-2-5(11)6(12)3-4/h1-4H,(H,12,13);1-3H,11-12H2
InChIKeyKALSGZPQNCOJFE-UHFFFAOYSA-N
XLogP4.21
TPSA99.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(3H-benzimidazol-5-yloxy)aniline
CID 18375963
5-chloro-6-[4-(trifluoromethoxy)phenyl]sulfonyl-1H-benzimidazole
CID 141252380
6-(trifluoromethoxy)-3H-benzimidazol-5-ol
CID 131326184
6-(methoxymethoxy)-1H-benzimidazole
CID 141171013
6-(4-methoxyphenoxy)-1H-benzimidazole
CID 59279300
6-(trifluoromethoxy)quinazolin-4-amine
CID 156900146
6-(4-ethylphenoxy)-1H-benzimidazole
CID 143445574
3-[2-amino-4-(trifluoromethoxy)phenyl]prop-2-en-1-ol
CID 169454110
2-amino-4-(trifluoromethoxy)benzenethiol
CID 154381732
2-isocyano-4-(trifluoromethoxy)aniline
CID 168791198
6-(trifluoromethoxy)-1H-benzimidazol-4-ol
CID 131326188
(2S)-1-amino-3-(3H-benzimidazol-5-yloxy)propan-2-ol
CID 54502108

Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethoxy)benzene-1,2-diamine;6-(trifluoromethoxy)-1H-benzimidazole?
The IUPAC name of 4-(trifluoromethoxy)benzene-1,2-diamine;6-(trifluoromethoxy)-1H-benzimidazole (CID 159077762) is 4-(trifluoromethoxy)benzene-1,2-diamine;6-(trifluoromethoxy)-1H-benzimidazole.
What is the SMILES notation for 4-(trifluoromethoxy)benzene-1,2-diamine;6-(trifluoromethoxy)-1H-benzimidazole?
The canonical SMILES for 4-(trifluoromethoxy)benzene-1,2-diamine;6-(trifluoromethoxy)-1H-benzimidazole is FC(F)(F)Oc1ccc2nc[nH]c2c1.Nc1ccc(OC(F)(F)F)cc1N.
What is the InChIKey of 4-(trifluoromethoxy)benzene-1,2-diamine;6-(trifluoromethoxy)-1H-benzimidazole?
The InChIKey is KALSGZPQNCOJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3N2O.C7H7F3N2O/c9-8(10,11)14-5-1-2-6-7(3-5)13-4-12-6;8-7(9,10)13-4-1-2-5(11)6(12)3-4/h1-4H,(H,12,13);1-3H,11-12H2.
What are the key properties of 4-(trifluoromethoxy)benzene-1,2-diamine;6-(trifluoromethoxy)-1H-benzimidazole?
4-(trifluoromethoxy)benzene-1,2-diamine;6-(trifluoromethoxy)-1H-benzimidazole has a molecular weight of 394.28 g/mol, XLogP of 4.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethoxy)benzene-1,2-diamine;6-(trifluoromethoxy)-1H-benzimidazole is sourced from PubChem (CID 159077762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).