(4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C16H12F3N5 — CID 136732415

IUPAC(4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=N[C@H](c2ccc(C(F)(F)F)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C16H12F3N5/c17-16(18,19)10-7-5-9(6-8-10)13-22-14(20)23-15-21-11-3-1-2-4-12(11)24(13)15/h1-8,13H,(H3,20,21,22,23)/t13-/m0/s1
InChIKeyAKFHETQLWDXQGI-ZDUSSCGKSA-N
MW331.30 g/mol
LogP3.34
Rot. Bonds1

About (4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

(4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 136732415) has the molecular formula C16H12F3N5 and a molecular weight of 331.30 g/mol. Its IUPAC name is (4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name(4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID136732415
Molecular FormulaC16H12F3N5
Molecular Weight331.30 g/mol
Exact Mass331.10
IUPAC Name(4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=N[C@H](c2ccc(C(F)(F)F)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C16H12F3N5/c17-16(18,19)10-7-5-9(6-8-10)13-22-14(20)23-15-21-11-3-1-2-4-12(11)24(13)15/h1-8,13H,(H3,20,21,22,23)/t13-/m0/s1
InChIKeyAKFHETQLWDXQGI-ZDUSSCGKSA-N
XLogP3.34
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of (4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 136732415) is (4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for (4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for (4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is NC1=N[C@H](c2ccc(C(F)(F)F)cc2)n2c(nc3ccccc32)N1.
What is the InChIKey of (4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is AKFHETQLWDXQGI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H12F3N5/c17-16(18,19)10-7-5-9(6-8-10)13-22-14(20)23-15-21-11-3-1-2-4-12(11)24(13)15/h1-8,13H,(H3,20,21,22,23)/t13-/m0/s1.
What are the key properties of (4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
(4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 331.30 g/mol, XLogP of 3.34, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 136732415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).