N-[4,6-bis[chloro(difluoro)methyl]-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine

C10H13Cl2F4N5 — CID 547273

IUPACN-[4,6-bis[chloro(difluoro)methyl]-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(C(F)(F)Cl)nc(C(F)(F)Cl)n1
InChIInChI=1S/C10H13Cl2F4N5/c1-21(2)5-3-4-17-8-19-6(9(11,13)14)18-7(20-8)10(12,15)16/h3-5H2,1-2H3,(H,17,18,19,20)
InChIKeyVYIUDOYHVGADRE-UHFFFAOYSA-N
MW350.15 g/mol
LogP2.81
Rot. Bonds7

About N-[4,6-bis[chloro(difluoro)methyl]-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine

N-[4,6-bis[chloro(difluoro)methyl]-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 547273) has the molecular formula C10H13Cl2F4N5 and a molecular weight of 350.15 g/mol. Its IUPAC name is N-[4,6-bis[chloro(difluoro)methyl]-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[4,6-bis[chloro(difluoro)methyl]-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID547273
Molecular FormulaC10H13Cl2F4N5
Molecular Weight350.15 g/mol
Exact Mass349.05
IUPAC NameN-[4,6-bis[chloro(difluoro)methyl]-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc(C(F)(F)Cl)nc(C(F)(F)Cl)n1
InChIInChI=1S/C10H13Cl2F4N5/c1-21(2)5-3-4-17-8-19-6(9(11,13)14)18-7(20-8)10(12,15)16/h3-5H2,1-2H3,(H,17,18,19,20)
InChIKeyVYIUDOYHVGADRE-UHFFFAOYSA-N
XLogP2.81
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.15
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,3,5-Triazin-2-amine, N-propyl-4,6-bis(trichloromethyl)-
CID 32658
N-Propyl-4-methyl-6-(trichloromethyl)-s-triazine-2-amine
CID 32661
N-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine
CID 44301025
N-butyl-4,6-bis(trichloromethyl)-1,3,5-triazin-2-amine
CID 32612
N-butyl-4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-amine
CID 32686
2-(Propylamino)-4,6-bis[2,2,2-trifluoro-1,1-bis(trifluoromethyl)ethyl]-1,3,5-triazine
CID 635903
2,4-Bis[perfluoromethyl]-6-[[(3-dimethylamino)propyl]amino]-1,2,3-triazine
CID 547272
2-Amino-4-(butylamino)-6-(trifluoromethyl)-1,3,5-triazine
CID 606072
2-N,2-N,4-N-triethyl-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
CID 159922363
6-(1-chloroethyl)-2-N-(2,2-difluoroethyl)-1,3,5-triazine-2,4-diamine
CID 130561101
N-[4,6-bis(trifluoromethyl)-1,3,5-triazin-2-yl]-N',N'-dimethylethane-1,2-diamine
CID 161548671
4-N-ethyl-2-N,2-N-dimethyl-6-(trichloromethyl)-1,3,5-triazine-2,4-diamine
CID 33836

Frequently Asked Questions

What is the IUPAC name of N-[4,6-bis[chloro(difluoro)methyl]-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[4,6-bis[chloro(difluoro)methyl]-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine (CID 547273) is N-[4,6-bis[chloro(difluoro)methyl]-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[4,6-bis[chloro(difluoro)methyl]-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[4,6-bis[chloro(difluoro)methyl]-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc(C(F)(F)Cl)nc(C(F)(F)Cl)n1.
What is the InChIKey of N-[4,6-bis[chloro(difluoro)methyl]-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is VYIUDOYHVGADRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2F4N5/c1-21(2)5-3-4-17-8-19-6(9(11,13)14)18-7(20-8)10(12,15)16/h3-5H2,1-2H3,(H,17,18,19,20).
What are the key properties of N-[4,6-bis[chloro(difluoro)methyl]-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[4,6-bis[chloro(difluoro)methyl]-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 350.15 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,6-bis[chloro(difluoro)methyl]-1,3,5-triazin-2-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 547273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).