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

C17H10Cl6N4 — CID 89384064

IUPAC4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]aniline
SMILESNc1ccc(-c2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1
InChIInChI=1S/C17H10Cl6N4/c18-16(19,20)14-25-13(26-15(27-14)17(21,22)23)11-3-1-9(2-4-11)10-5-7-12(24)8-6-10/h1-8H,24H2
InChIKeyZDJVVSUQWPTWGZ-UHFFFAOYSA-N
MW483.01 g/mol
LogP6.44
Rot. Bonds2

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

4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]aniline (PubChem CID 89384064) has the molecular formula C17H10Cl6N4 and a molecular weight of 483.01 g/mol. Its IUPAC name is 4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]aniline.

Molecular Properties

Compound Name4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]aniline
PubChem CID89384064
Molecular FormulaC17H10Cl6N4
Molecular Weight483.01 g/mol
Exact Mass479.90
IUPAC Name4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]aniline
SMILESNc1ccc(-c2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1
InChIInChI=1S/C17H10Cl6N4/c18-16(19,20)14-25-13(26-15(27-14)17(21,22)23)11-3-1-9(2-4-11)10-5-7-12(24)8-6-10/h1-8H,24H2
InChIKeyZDJVVSUQWPTWGZ-UHFFFAOYSA-N
XLogP6.44
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dichloromethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 89227954
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-dimethylaniline
CID 1005177
4-(4-aminophenyl)aniline;chloromethane
CID 174340925
chloromethane;bis(2-[4-(2-phenylethyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine)
CID 161153571
chloromethane;bis(2-[4-(2-phenylethenyl)phenyl]-4,6-bis(trichloromethyl)-1,3,5-triazine)
CID 158786796
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-di(propan-2-yl)aniline
CID 89122539
[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]methylsulfanylformic acid
CID 123622440
2-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-hydroxyethyl)anilino]ethanol
CID 22982226
methyl 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzenesulfonate
CID 58719245
2-(4-fluorophenyl)-4-methyl-6-(trichloromethyl)-1,3,5-triazine
CID 18989021
(E)-3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid
CID 14572917
4-hydroxybenzamide;2-phenyl-4,6-bis(trichloromethyl)-1,3,5-triazine
CID 87919709

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]aniline?
The IUPAC name of 4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]aniline (CID 89384064) is 4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]aniline.
What is the SMILES notation for 4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]aniline?
The canonical SMILES for 4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]aniline is Nc1ccc(-c2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1.
What is the InChIKey of 4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]aniline?
The InChIKey is ZDJVVSUQWPTWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl6N4/c18-16(19,20)14-25-13(26-15(27-14)17(21,22)23)11-3-1-9(2-4-11)10-5-7-12(24)8-6-10/h1-8H,24H2.
What are the key properties of 4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]aniline?
4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]aniline has a molecular weight of 483.01 g/mol, XLogP of 6.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]aniline is sourced from PubChem (CID 89384064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).