4-chloro-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine;2-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine

C30H34ClF6N9 — CID 169424124

IUPAC4-chloro-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine;2-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
SMILESCCC(CCc1ccccc1)Nc1nc(Cl)nc(C(F)(F)F)n1.CCC(CCc1ccccc1)Nc1nc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C15H16ClF3N4.C15H18F3N5/c1-2-11(9-8-10-6-4-3-5-7-10)20-14-22-12(15(17,18)19)21-13(16)23-14;1-2-11(9-8-10-6-4-3-5-7-10)20-14-22-12(15(16,17)18)21-13(19)23-14/h3-7,11H,2,8-9H2,1H3,(H,20,21,22,23);3-7,11H,2,8-9H2,1H3,(H3,19,20,21,22,23)
InChIKeyBNGVJMJGFYBPRD-UHFFFAOYSA-N
MW670.11 g/mol
LogP7.66
Rot. Bonds12

About 4-chloro-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine;2-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine

4-chloro-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine;2-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 169424124) has the molecular formula C30H34ClF6N9 and a molecular weight of 670.11 g/mol. Its IUPAC name is 4-chloro-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine;2-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-chloro-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine;2-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
PubChem CID169424124
Molecular FormulaC30H34ClF6N9
Molecular Weight670.11 g/mol
Exact Mass669.25
IUPAC Name4-chloro-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine;2-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine
SMILESCCC(CCc1ccccc1)Nc1nc(Cl)nc(C(F)(F)F)n1.CCC(CCc1ccccc1)Nc1nc(N)nc(C(F)(F)F)n1
InChIInChI=1S/C15H16ClF3N4.C15H18F3N5/c1-2-11(9-8-10-6-4-3-5-7-10)20-14-22-12(15(17,18)19)21-13(16)23-14;1-2-11(9-8-10-6-4-3-5-7-10)20-14-22-12(15(16,17)18)21-13(19)23-14/h3-7,11H,2,8-9H2,1H3,(H,20,21,22,23);3-7,11H,2,8-9H2,1H3,(H3,19,20,21,22,23)
InChIKeyBNGVJMJGFYBPRD-UHFFFAOYSA-N
XLogP7.66
TPSA127.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.11
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-chloro-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine;2-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine;2-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-chloro-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine;2-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine (CID 169424124) is 4-chloro-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine;2-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-chloro-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine;2-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-chloro-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine;2-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine is CCC(CCc1ccccc1)Nc1nc(Cl)nc(C(F)(F)F)n1.CCC(CCc1ccccc1)Nc1nc(N)nc(C(F)(F)F)n1.
What is the InChIKey of 4-chloro-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine;2-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is BNGVJMJGFYBPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N4.C15H18F3N5/c1-2-11(9-8-10-6-4-3-5-7-10)20-14-22-12(15(17,18)19)21-13(16)23-14;1-2-11(9-8-10-6-4-3-5-7-10)20-14-22-12(15(16,17)18)21-13(19)23-14/h3-7,11H,2,8-9H2,1H3,(H,20,21,22,23);3-7,11H,2,8-9H2,1H3,(H3,19,20,21,22,23).
What are the key properties of 4-chloro-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine;2-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine?
4-chloro-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine;2-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 670.11 g/mol, XLogP of 7.66, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazin-2-amine;2-N-(1-phenylpentan-3-yl)-6-(trifluoromethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 169424124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).