6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

C18H13F4N7 — CID 118102023

IUPAC6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCc1nc2cc(F)ccc2n1-c1nc(N)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H13F4N7/c1-9-24-13-8-11(19)4-7-14(13)29(9)17-27-15(23)26-16(28-17)25-12-5-2-10(3-6-12)18(20,21)22/h2-8H,1H3,(H3,23,25,26,27,28)
InChIKeyNVSKCJBAOQYYST-UHFFFAOYSA-N
MW403.34 g/mol
LogP4.00
Rot. Bonds3

About 6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 118102023) has the molecular formula C18H13F4N7 and a molecular weight of 403.34 g/mol. Its IUPAC name is 6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID118102023
Molecular FormulaC18H13F4N7
Molecular Weight403.34 g/mol
Exact Mass403.12
IUPAC Name6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESCc1nc2cc(F)ccc2n1-c1nc(N)nc(Nc2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C18H13F4N7/c1-9-24-13-8-11(19)4-7-14(13)29(9)17-27-15(23)26-16(28-17)25-12-5-2-10(3-6-12)18(20,21)22/h2-8H,1H3,(H3,23,25,26,27,28)
InChIKeyNVSKCJBAOQYYST-UHFFFAOYSA-N
XLogP4.00
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.34
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 118102023) is 6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is Cc1nc2cc(F)ccc2n1-c1nc(N)nc(Nc2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is NVSKCJBAOQYYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N7/c1-9-24-13-8-11(19)4-7-14(13)29(9)17-27-15(23)26-16(28-17)25-12-5-2-10(3-6-12)18(20,21)22/h2-8H,1H3,(H3,23,25,26,27,28).
What are the key properties of 6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 403.34 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-fluoro-2-methylbenzimidazol-1-yl)-2-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 118102023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).