4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine

C19H16ClF4N7O — CID 66679399

IUPAC4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESNCCNc1nc(NN=Cc2ccc(OC(F)(F)F)cc2)nc(-c2c(F)cccc2Cl)n1
InChIInChI=1S/C19H16ClF4N7O/c20-13-2-1-3-14(21)15(13)16-28-17(26-9-8-25)30-18(29-16)31-27-10-11-4-6-12(7-5-11)32-19(22,23)24/h1-7,10H,8-9,25H2,(H2,26,28,29,30,31)
InChIKeyHBIBZCHEHVSZSE-UHFFFAOYSA-N
MW469.83 g/mol
LogP4.05
Rot. Bonds8

About 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine

4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 66679399) has the molecular formula C19H16ClF4N7O and a molecular weight of 469.83 g/mol. Its IUPAC name is 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
PubChem CID66679399
Molecular FormulaC19H16ClF4N7O
Molecular Weight469.83 g/mol
Exact Mass469.10
IUPAC Name4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
SMILESNCCNc1nc(NN=Cc2ccc(OC(F)(F)F)cc2)nc(-c2c(F)cccc2Cl)n1
InChIInChI=1S/C19H16ClF4N7O/c20-13-2-1-3-14(21)15(13)16-28-17(26-9-8-25)30-18(29-16)31-27-10-11-4-6-12(7-5-11)32-19(22,23)24/h1-7,10H,8-9,25H2,(H2,26,28,29,30,31)
InChIKeyHBIBZCHEHVSZSE-UHFFFAOYSA-N
XLogP4.05
TPSA110.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.83
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine (CID 66679399) is 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is NCCNc1nc(NN=Cc2ccc(OC(F)(F)F)cc2)nc(-c2c(F)cccc2Cl)n1.
What is the InChIKey of 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
The InChIKey is HBIBZCHEHVSZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N7O/c20-13-2-1-3-14(21)15(13)16-28-17(26-9-8-25)30-18(29-16)31-27-10-11-4-6-12(7-5-11)32-19(22,23)24/h1-7,10H,8-9,25H2,(H2,26,28,29,30,31).
What are the key properties of 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine?
4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 469.83 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-aminoethyl)-6-(2-chloro-6-fluorophenyl)-2-N-[[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 66679399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).