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

C13H7Cl8FN4 — CID 87694456

IUPAC4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(chloromethyl)-2-fluoroaniline
SMILESFc1cc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)ccc1N(CCl)CCl
InChIInChI=1S/C13H7Cl8FN4/c14-4-26(5-15)8-2-1-6(3-7(8)22)9-23-10(12(16,17)18)25-11(24-9)13(19,20)21/h1-3H,4-5H2
InChIKeyRGQQWBPRRHNNEJ-UHFFFAOYSA-N
MW521.85 g/mol
LogP6.53
Rot. Bonds4

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

4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(chloromethyl)-2-fluoroaniline (PubChem CID 87694456) has the molecular formula C13H7Cl8FN4 and a molecular weight of 521.85 g/mol. Its IUPAC name is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(chloromethyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(chloromethyl)-2-fluoroaniline
PubChem CID87694456
Molecular FormulaC13H7Cl8FN4
Molecular Weight521.85 g/mol
Exact Mass517.82
IUPAC Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(chloromethyl)-2-fluoroaniline
SMILESFc1cc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)ccc1N(CCl)CCl
InChIInChI=1S/C13H7Cl8FN4/c14-4-26(5-15)8-2-1-6(3-7(8)22)9-23-10(12(16,17)18)25-11(24-9)13(19,20)21/h1-3H,4-5H2
InChIKeyRGQQWBPRRHNNEJ-UHFFFAOYSA-N
XLogP6.53
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.85
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(chloromethyl)-2-fluoroaniline?
The IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(chloromethyl)-2-fluoroaniline (CID 87694456) is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(chloromethyl)-2-fluoroaniline.
What is the SMILES notation for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(chloromethyl)-2-fluoroaniline?
The canonical SMILES for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(chloromethyl)-2-fluoroaniline is Fc1cc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)ccc1N(CCl)CCl.
What is the InChIKey of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(chloromethyl)-2-fluoroaniline?
The InChIKey is RGQQWBPRRHNNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl8FN4/c14-4-26(5-15)8-2-1-6(3-7(8)22)9-23-10(12(16,17)18)25-11(24-9)13(19,20)21/h1-3H,4-5H2.
What are the key properties of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(chloromethyl)-2-fluoroaniline?
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(chloromethyl)-2-fluoroaniline has a molecular weight of 521.85 g/mol, XLogP of 6.53, 4 rotatable bonds, 0 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]-N,N-bis(chloromethyl)-2-fluoroaniline is sourced from PubChem (CID 87694456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).