4-[(3-chlorophenyl)methyl]-6-(dichloromethyl)-1,3,5-triazin-2-amine

C11H9Cl3N4 — CID 54670841

IUPAC4-[(3-chlorophenyl)methyl]-6-(dichloromethyl)-1,3,5-triazin-2-amine
SMILESNc1nc(Cc2cccc(Cl)c2)nc(C(Cl)Cl)n1
InChIInChI=1S/C11H9Cl3N4/c12-7-3-1-2-6(4-7)5-8-16-10(9(13)14)18-11(15)17-8/h1-4,9H,5H2,(H2,15,16,17,18)
InChIKeyKMLLDVNAOXPMIB-UHFFFAOYSA-N
MW303.58 g/mol
LogP3.17
Rot. Bonds3

About 4-[(3-chlorophenyl)methyl]-6-(dichloromethyl)-1,3,5-triazin-2-amine

4-[(3-chlorophenyl)methyl]-6-(dichloromethyl)-1,3,5-triazin-2-amine (PubChem CID 54670841) has the molecular formula C11H9Cl3N4 and a molecular weight of 303.58 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-6-(dichloromethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-6-(dichloromethyl)-1,3,5-triazin-2-amine
PubChem CID54670841
Molecular FormulaC11H9Cl3N4
Molecular Weight303.58 g/mol
Exact Mass301.99
IUPAC Name4-[(3-chlorophenyl)methyl]-6-(dichloromethyl)-1,3,5-triazin-2-amine
SMILESNc1nc(Cc2cccc(Cl)c2)nc(C(Cl)Cl)n1
InChIInChI=1S/C11H9Cl3N4/c12-7-3-1-2-6(4-7)5-8-16-10(9(13)14)18-11(15)17-8/h1-4,9H,5H2,(H2,15,16,17,18)
InChIKeyKMLLDVNAOXPMIB-UHFFFAOYSA-N
XLogP3.17
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.58
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-bromophenyl)methyl]-6-propan-2-yl-1,3,5-triazin-2-amine
CID 55251813
4,6-dichloro-2-[(3-chlorophenyl)methyl]-5-ethylpyrimidine
CID 63611300
6-[(3,4-dichlorophenyl)methyl]-1,3,5-triazine-2,4-diamine
CID 67332285
2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 62192630
2-[(3-chlorophenyl)methyl]-6-ethyl-5-iodopyrimidin-4-amine
CID 66298678
5-bromo-2-[(3-chlorophenyl)methyl]-6-propylpyrimidin-4-amine
CID 66306930
2-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-5-amine
CID 117132609
[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 63757779
4-[(3-chlorophenyl)methyl]pyridin-2-amine;ethane
CID 155700046
6-[(3-phenoxyphenyl)methyl]-1,3,5-triazine-2,4-diamine
CID 71468116
methyl 4-amino-2-[(3-chlorophenyl)methyl]-6-methylpyrimidine-5-carboxylate
CID 116647586
(2R)-2-amino-2-[3-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 104915640

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-6-(dichloromethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-6-(dichloromethyl)-1,3,5-triazin-2-amine (CID 54670841) is 4-[(3-chlorophenyl)methyl]-6-(dichloromethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-6-(dichloromethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-6-(dichloromethyl)-1,3,5-triazin-2-amine is Nc1nc(Cc2cccc(Cl)c2)nc(C(Cl)Cl)n1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-6-(dichloromethyl)-1,3,5-triazin-2-amine?
The InChIKey is KMLLDVNAOXPMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3N4/c12-7-3-1-2-6(4-7)5-8-16-10(9(13)14)18-11(15)17-8/h1-4,9H,5H2,(H2,15,16,17,18).
What are the key properties of 4-[(3-chlorophenyl)methyl]-6-(dichloromethyl)-1,3,5-triazin-2-amine?
4-[(3-chlorophenyl)methyl]-6-(dichloromethyl)-1,3,5-triazin-2-amine has a molecular weight of 303.58 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-6-(dichloromethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 54670841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).