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

C16H12F3N5O — CID 136674369

IUPAC(4R)-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=N[C@@H](c2ccc(OC(F)(F)F)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C16H12F3N5O/c17-16(18,19)25-10-7-5-9(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-/m1/s1
InChIKeyZWTMZLDNNGDFEZ-CYBMUJFWSA-N
MW347.30 g/mol
LogP3.22
Rot. Bonds2

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

(4R)-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 136674369) has the molecular formula C16H12F3N5O and a molecular weight of 347.30 g/mol. Its IUPAC name is (4R)-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name(4R)-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID136674369
Molecular FormulaC16H12F3N5O
Molecular Weight347.30 g/mol
Exact Mass347.10
IUPAC Name(4R)-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=N[C@@H](c2ccc(OC(F)(F)F)cc2)n2c(nc3ccccc32)N1
InChIInChI=1S/C16H12F3N5O/c17-16(18,19)25-10-7-5-9(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-/m1/s1
InChIKeyZWTMZLDNNGDFEZ-CYBMUJFWSA-N
XLogP3.22
TPSA77.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3865888
(4S)-4-[4-(trifluoromethyl)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136732415
(4R)-4-(4-chlorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 901239
(4R)-4-(4-propoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136911305
4-naphthalen-2-yl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135843390
2-[4-[(4S)-2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl]phenoxy]acetate
CID 135622673
5-(2-amino-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-4-yl)-2-methoxyphenol
CID 135645514
(4S)-4-pyridin-3-yl-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 704602
(4S)-4-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 135909156
(4R)-4-(2-fluorophenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136683267
4-(2-methoxyphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 3270126
(4R)-4-(3-methylphenyl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
CID 136744858

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of (4R)-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 136674369) is (4R)-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for (4R)-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for (4R)-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is NC1=N[C@@H](c2ccc(OC(F)(F)F)cc2)n2c(nc3ccccc32)N1.
What is the InChIKey of (4R)-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is ZWTMZLDNNGDFEZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H12F3N5O/c17-16(18,19)25-10-7-5-9(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-/m1/s1.
What are the key properties of (4R)-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
(4R)-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 347.30 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-(trifluoromethoxy)phenyl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 136674369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).