6-N-ethyl-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine

C19H17F4N7O — CID 25260698

IUPAC6-N-ethyl-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(N/N=C/c2ccc(F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C19H17F4N7O/c1-2-24-16-27-17(26-14-7-9-15(10-8-14)31-19(21,22)23)29-18(28-16)30-25-11-12-3-5-13(20)6-4-12/h3-11H,2H2,1H3,(H3,24,26,27,28,29,30)/b25-11+
InChIKeyQGCIOMCFWVNVSY-OPEKNORGSA-N
MW435.39 g/mol
LogP4.53
Rot. Bonds8

About 6-N-ethyl-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine

6-N-ethyl-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 25260698) has the molecular formula C19H17F4N7O and a molecular weight of 435.39 g/mol. Its IUPAC name is 6-N-ethyl-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-ethyl-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID25260698
Molecular FormulaC19H17F4N7O
Molecular Weight435.39 g/mol
Exact Mass435.14
IUPAC Name6-N-ethyl-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine
SMILESCCNc1nc(N/N=C/c2ccc(F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C19H17F4N7O/c1-2-24-16-27-17(26-14-7-9-15(10-8-14)31-19(21,22)23)29-18(28-16)30-25-11-12-3-5-13(20)6-4-12/h3-11H,2H2,1H3,(H3,24,26,27,28,29,30)/b25-11+
InChIKeyQGCIOMCFWVNVSY-OPEKNORGSA-N
XLogP4.53
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1,3,5]Triazine-2,4-diamine, 6-chloro-N-(4-methoxyphenyl)-N'-(3-trifluoromethylphenyl)-
CID 3620709
2-[(E)-(2-{4-(dimethylamino)-6-[(4-fluorophenyl)amino]-1,3,5-triazin-2-yl}hydrazinylidene)methyl]phenol
CID 135460597
6-(4-methoxyphenyl)-4-N-methyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 164613485
N~2~-(4-methoxyphenyl)-N~4~-(4-nitrophenyl)-6-{2-[(3-nitrophenyl)methylidene]hydrazinyl}-1,3,5-triazine-2,4-diamine
CID 4371985
6-{2-[(3-fluorophenyl)methylidene]hydrazinyl}-N~2~-(4-methoxyphenyl)-N~4~-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 4618151
4-Methoxybenzaldehyde (4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazone
CID 9595403
2-N-[(3-iodophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 52944175
6-(4-methoxyphenyl)-4-N-propyl-2-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4-diamine
CID 164614135
6-{2-[(2-ethoxyphenyl)methylidene]hydrazinyl}-N~2~,N~4~-diphenyl-1,3,5-triazine-2,4-diamine
CID 3507497
N3-[(E)-benzylideneamino]-N5-(4-methoxyphenyl)-1,2,4-thiadiazole-3,5-diamine
CID 162663488
N~4~-benzyl-N~2~,N~2~-dimethyl-N~6~-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 1044899
N-benzyl-N'-{4-[chloro(difluoro)methoxy]phenyl}-6-(piperidin-1-yl)-1,3,5-triazine-2,4-diamine
CID 1826494

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-ethyl-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine (CID 25260698) is 6-N-ethyl-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-ethyl-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-ethyl-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine is CCNc1nc(N/N=C/c2ccc(F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 6-N-ethyl-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is QGCIOMCFWVNVSY-OPEKNORGSA-N. The full InChI is InChI=1S/C19H17F4N7O/c1-2-24-16-27-17(26-14-7-9-15(10-8-14)31-19(21,22)23)29-18(28-16)30-25-11-12-3-5-13(20)6-4-12/h3-11H,2H2,1H3,(H3,24,26,27,28,29,30)/b25-11+.
What are the key properties of 6-N-ethyl-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine?
6-N-ethyl-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 435.39 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-2-N-[(E)-(4-fluorophenyl)methylideneamino]-4-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 25260698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).