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

C19H12Cl6N4O2 — CID 15001925

IUPACN-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1
InChIInChI=1S/C19H12Cl6N4O2/c1-31-13-8-4-11(5-9-13)15(30)26-12-6-2-10(3-7-12)14-27-16(18(20,21)22)29-17(28-14)19(23,24)25/h2-9H,1H3,(H,26,30)
InChIKeyQVFZCKXIGRYZSZ-UHFFFAOYSA-N
MW541.05 g/mol
LogP6.45
Rot. Bonds4

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

N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-methoxybenzamide (PubChem CID 15001925) has the molecular formula C19H12Cl6N4O2 and a molecular weight of 541.05 g/mol. Its IUPAC name is N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-methoxybenzamide
PubChem CID15001925
Molecular FormulaC19H12Cl6N4O2
Molecular Weight541.05 g/mol
Exact Mass537.91
IUPAC NameN-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1
InChIInChI=1S/C19H12Cl6N4O2/c1-31-13-8-4-11(5-9-13)15(30)26-12-6-2-10(3-7-12)14-27-16(18(20,21)22)29-17(28-14)19(23,24)25/h2-9H,1H3,(H,26,30)
InChIKeyQVFZCKXIGRYZSZ-UHFFFAOYSA-N
XLogP6.45
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.05
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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]-4-methoxybenzamide?
The IUPAC name of N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-methoxybenzamide (CID 15001925) is N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1.
What is the InChIKey of N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-methoxybenzamide?
The InChIKey is QVFZCKXIGRYZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl6N4O2/c1-31-13-8-4-11(5-9-13)15(30)26-12-6-2-10(3-7-12)14-27-16(18(20,21)22)29-17(28-14)19(23,24)25/h2-9H,1H3,(H,26,30).
What are the key properties of N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-methoxybenzamide?
N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]-4-methoxybenzamide has a molecular weight of 541.05 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4-methoxybenzamide is sourced from PubChem (CID 15001925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).