4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloro-N-(2-chloroethyl)benzamide

C14H8Cl8N4O — CID 175283566

IUPAC4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloro-N-(2-chloroethyl)benzamide
SMILESO=C(NCCCl)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Cl
InChIInChI=1S/C14H8Cl8N4O/c15-3-4-23-10(27)7-2-1-6(5-8(7)16)9-24-11(13(17,18)19)26-12(25-9)14(20,21)22/h1-2,5H,3-4H2,(H,23,27)
InChIKeyUEJBVFVYOBTLFO-UHFFFAOYSA-N
MW531.87 g/mol
LogP5.81
Rot. Bonds4

About 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloro-N-(2-chloroethyl)benzamide

4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloro-N-(2-chloroethyl)benzamide (PubChem CID 175283566) has the molecular formula C14H8Cl8N4O and a molecular weight of 531.87 g/mol. Its IUPAC name is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloro-N-(2-chloroethyl)benzamide.

Molecular Properties

Compound Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloro-N-(2-chloroethyl)benzamide
PubChem CID175283566
Molecular FormulaC14H8Cl8N4O
Molecular Weight531.87 g/mol
Exact Mass527.82
IUPAC Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloro-N-(2-chloroethyl)benzamide
SMILESO=C(NCCCl)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Cl
InChIInChI=1S/C14H8Cl8N4O/c15-3-4-23-10(27)7-2-1-6(5-8(7)16)9-24-11(13(17,18)19)26-12(25-9)14(20,21)22/h1-2,5H,3-4H2,(H,23,27)
InChIKeyUEJBVFVYOBTLFO-UHFFFAOYSA-N
XLogP5.81
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.87
LogP ≤ 55.81
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

2-[[3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoyl]amino]ethanesulfonic acid
CID 89198463
2,4-dichloro-N-[2-[(2-chlorobenzoyl)amino]ethyl]benzamide
CID 46433349
2-chloro-N-(2-chloroethyl)-4-phenylmethoxybenzamide
CID 3826640
2,4-dichloro-N-[2-[(4-phenylbenzoyl)amino]ethyl]benzamide
CID 108570885
2-chloro-N-(4-chlorobutyl)benzamide
CID 106845467
N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083473
3-chloro-N-(3-chloropropyl)pyridine-4-carboxamide
CID 66482803
2,4-dichloro-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 34496955
2-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]benzamide
CID 108571462
2,4-dichloro-N-[3-(trichloromethyl)-1,2,4-thiadiazol-5-yl]benzamide
CID 13041524
ethyl 2-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-3-chlorobenzoyl]amino]acetate
CID 174704092
N-[2-[(2,4-dichlorobenzoyl)amino]ethyl]-3-phenyl-1,2,4-oxadiazole-5-carboxamide
CID 17083164

Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloro-N-(2-chloroethyl)benzamide?
The IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloro-N-(2-chloroethyl)benzamide (CID 175283566) is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloro-N-(2-chloroethyl)benzamide.
What is the SMILES notation for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloro-N-(2-chloroethyl)benzamide?
The canonical SMILES for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloro-N-(2-chloroethyl)benzamide is O=C(NCCCl)c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1Cl.
What is the InChIKey of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloro-N-(2-chloroethyl)benzamide?
The InChIKey is UEJBVFVYOBTLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl8N4O/c15-3-4-23-10(27)7-2-1-6(5-8(7)16)9-24-11(13(17,18)19)26-12(25-9)14(20,21)22/h1-2,5H,3-4H2,(H,23,27).
What are the key properties of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloro-N-(2-chloroethyl)benzamide?
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloro-N-(2-chloroethyl)benzamide has a molecular weight of 531.87 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-chloro-N-(2-chloroethyl)benzamide is sourced from PubChem (CID 175283566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).