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

C21H11F9N4O — CID 11191370

IUPAC4,6-bis(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cccc(Oc2ncccc2Nc2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C21H11F9N4O/c22-19(23,24)10-3-1-4-12(7-10)35-17-14(5-2-6-31-17)32-18-33-15-9-11(20(25,26)27)8-13(16(15)34-18)21(28,29)30/h1-9H,(H2,32,33,34)
InChIKeyRFRHVQOLORZIMD-UHFFFAOYSA-N
MW506.33 g/mol
LogP7.55
Rot. Bonds4

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

4,6-bis(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine (PubChem CID 11191370) has the molecular formula C21H11F9N4O and a molecular weight of 506.33 g/mol. Its IUPAC name is 4,6-bis(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4,6-bis(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine
PubChem CID11191370
Molecular FormulaC21H11F9N4O
Molecular Weight506.33 g/mol
Exact Mass506.08
IUPAC Name4,6-bis(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine
SMILESFC(F)(F)c1cccc(Oc2ncccc2Nc2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)c1
InChIInChI=1S/C21H11F9N4O/c22-19(23,24)10-3-1-4-12(7-10)35-17-14(5-2-6-31-17)32-18-33-15-9-11(20(25,26)27)8-13(16(15)34-18)21(28,29)30/h1-9H,(H2,32,33,34)
InChIKeyRFRHVQOLORZIMD-UHFFFAOYSA-N
XLogP7.55
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.33
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine?
The IUPAC name of 4,6-bis(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine (CID 11191370) is 4,6-bis(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 4,6-bis(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine?
The canonical SMILES for 4,6-bis(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine is FC(F)(F)c1cccc(Oc2ncccc2Nc2nc3c(C(F)(F)F)cc(C(F)(F)F)cc3[nH]2)c1.
What is the InChIKey of 4,6-bis(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine?
The InChIKey is RFRHVQOLORZIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F9N4O/c22-19(23,24)10-3-1-4-12(7-10)35-17-14(5-2-6-31-17)32-18-33-15-9-11(20(25,26)27)8-13(16(15)34-18)21(28,29)30/h1-9H,(H2,32,33,34).
What are the key properties of 4,6-bis(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine?
4,6-bis(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine has a molecular weight of 506.33 g/mol, XLogP of 7.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(trifluoromethyl)-N-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 11191370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).