4-bromo-6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine

C20H11BrF6N4O — CID 11785650

IUPAC4-bromo-6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cccc(Oc2ncccc2Nc2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C20H11BrF6N4O/c21-13-8-11(20(25,26)27)9-15-16(13)31-18(30-15)29-14-5-2-6-28-17(14)32-12-4-1-3-10(7-12)19(22,23)24/h1-9H,(H2,29,30,31)
InChIKeyWAGSDQZBHMRSHA-UHFFFAOYSA-N
MW517.23 g/mol
LogP7.29
Rot. Bonds4

About 4-bromo-6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine

4-bromo-6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine (PubChem CID 11785650) has the molecular formula C20H11BrF6N4O and a molecular weight of 517.23 g/mol. Its IUPAC name is 4-bromo-6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4-bromo-6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine
PubChem CID11785650
Molecular FormulaC20H11BrF6N4O
Molecular Weight517.23 g/mol
Exact Mass516.00
IUPAC Name4-bromo-6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cccc(Oc2ncccc2Nc2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C20H11BrF6N4O/c21-13-8-11(20(25,26)27)9-15-16(13)31-18(30-15)29-14-5-2-6-28-17(14)32-12-4-1-3-10(7-12)19(22,23)24/h1-9H,(H2,29,30,31)
InChIKeyWAGSDQZBHMRSHA-UHFFFAOYSA-N
XLogP7.29
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.23
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-{[3-(Trifluoromethyl)pyridin-2-Yl]oxy}phenyl)amino]-1h-Benzimidazole-6-Carbonitrile
CID 59326984
4-Bromo-6-{2-[4-(2-methoxyphenyl)piperazin-1-yl]-ethyl}-1H-benzimidazole
CID 25105246
6-[5-(4-fluorophenoxy)-3-pyridinyl]-1H-benzimidazol-2-amine
CID 70687214
5-chloro-6-methyl-N-[2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]-1H-benzimidazol-2-amine
CID 11154330
5,6-dimethyl-N-[2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]-1H-benzimidazol-2-amine
CID 11176977
4-bromo-N-[2-(2-tert-butylphenoxy)pyridin-3-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11179654
4-methyl-N-[2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]-1H-benzimidazol-2-amine
CID 11188275
4-bromo-N-(4-pyridin-3-yloxyphenyl)-6-(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11190124
4,6-bis(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]-1H-benzimidazol-2-amine
CID 11191370
5,6-difluoro-N-[2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]-1H-benzimidazol-2-amine
CID 11200581
6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]-1H-benzimidazol-2-amine
CID 11201452
N-(4-pyridin-3-yloxyphenyl)-4,6-bis(trifluoromethyl)-1H-benzimidazol-2-amine
CID 11212784

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine?
The IUPAC name of 4-bromo-6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine (CID 11785650) is 4-bromo-6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 4-bromo-6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 4-bromo-6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine is FC(F)(F)c1cccc(Oc2ncccc2Nc2nc3c(Br)cc(C(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of 4-bromo-6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine?
The InChIKey is WAGSDQZBHMRSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrF6N4O/c21-13-8-11(20(25,26)27)9-15-16(13)31-18(30-15)29-14-5-2-6-28-17(14)32-12-4-1-3-10(7-12)19(22,23)24/h1-9H,(H2,29,30,31).
What are the key properties of 4-bromo-6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine?
4-bromo-6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine has a molecular weight of 517.23 g/mol, XLogP of 7.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 11785650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).