N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide

C14H9Cl7N4O — CID 15001923

IUPACN-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide
SMILESO=C(CCCl)Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C14H9Cl7N4O/c15-6-5-9(26)22-8-3-1-7(2-4-8)10-23-11(13(16,17)18)25-12(24-10)14(19,20)21/h1-4H,5-6H2,(H,22,26)
InChIKeyLOOFFOIYVCUEED-UHFFFAOYSA-N
MW497.42 g/mol
LogP5.76
Rot. Bonds4

About N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide

N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide (PubChem CID 15001923) has the molecular formula C14H9Cl7N4O and a molecular weight of 497.42 g/mol. Its IUPAC name is N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide.

Molecular Properties

Compound NameN-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide
PubChem CID15001923
Molecular FormulaC14H9Cl7N4O
Molecular Weight497.42 g/mol
Exact Mass493.86
IUPAC NameN-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide
SMILESO=C(CCCl)Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1
InChIInChI=1S/C14H9Cl7N4O/c15-6-5-9(26)22-8-3-1-7(2-4-8)10-23-11(13(16,17)18)25-12(24-10)14(19,20)21/h1-4H,5-6H2,(H,22,26)
InChIKeyLOOFFOIYVCUEED-UHFFFAOYSA-N
XLogP5.76
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.42
LogP ≤ 55.76
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

N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]acetamide;2-[(E)-but-2-en-2-yl]-5-(trichloromethyl)-1,3,4-oxadiazole
CID 91522070
3-chloro-N-(4-pyrrolidin-1-ylphenyl)propanamide
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4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]sulfanylbutanoic acid
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3-chloro-N-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
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2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-hydroxyethyl)anilino]ethanol
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4-hexoxy-N-[4-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]benzamide
CID 59816434
4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]aniline
CID 89384064
3-chloro-N-(4-propan-2-ylsulfanylphenyl)propanamide
CID 115162345
N-[4,6-bis(3-chloropropanoylamino)-1,3,5-triazin-2-yl]-3-chloropropanamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide?
The IUPAC name of N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide (CID 15001923) is N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide.
What is the SMILES notation for N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide?
The canonical SMILES for N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide is O=C(CCCl)Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1.
What is the InChIKey of N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide?
The InChIKey is LOOFFOIYVCUEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl7N4O/c15-6-5-9(26)22-8-3-1-7(2-4-8)10-23-11(13(16,17)18)25-12(24-10)14(19,20)21/h1-4H,5-6H2,(H,22,26).
What are the key properties of N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide?
N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide has a molecular weight of 497.42 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-3-chloropropanamide is sourced from PubChem (CID 15001923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).