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

C13H8Cl7FN4 — CID 54231641

IUPAC4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-chloroethyl)-3-fluoroaniline
SMILESFc1cc(NCCCl)ccc1-c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C13H8Cl7FN4/c14-3-4-22-6-1-2-7(8(21)5-6)9-23-10(12(15,16)17)25-11(24-9)13(18,19)20/h1-2,5,22H,3-4H2
InChIKeyQJRQQKDUBBAGKS-UHFFFAOYSA-N
MW487.40 g/mol
LogP5.98
Rot. Bonds4

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

4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-chloroethyl)-3-fluoroaniline (PubChem CID 54231641) has the molecular formula C13H8Cl7FN4 and a molecular weight of 487.40 g/mol. Its IUPAC name is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-chloroethyl)-3-fluoroaniline.

Molecular Properties

Compound Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-chloroethyl)-3-fluoroaniline
PubChem CID54231641
Molecular FormulaC13H8Cl7FN4
Molecular Weight487.40 g/mol
Exact Mass483.86
IUPAC Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-chloroethyl)-3-fluoroaniline
SMILESFc1cc(NCCCl)ccc1-c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C13H8Cl7FN4/c14-3-4-22-6-1-2-7(8(21)5-6)9-23-10(12(15,16)17)25-11(24-9)13(18,19)20/h1-2,5,22H,3-4H2
InChIKeyQJRQQKDUBBAGKS-UHFFFAOYSA-N
XLogP5.98
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.40
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-chloroethyl)-3-fluoroaniline?
The IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-chloroethyl)-3-fluoroaniline (CID 54231641) is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-chloroethyl)-3-fluoroaniline.
What is the SMILES notation for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-chloroethyl)-3-fluoroaniline?
The canonical SMILES for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-chloroethyl)-3-fluoroaniline is Fc1cc(NCCCl)ccc1-c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1.
What is the InChIKey of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-chloroethyl)-3-fluoroaniline?
The InChIKey is QJRQQKDUBBAGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl7FN4/c14-3-4-22-6-1-2-7(8(21)5-6)9-23-10(12(15,16)17)25-11(24-9)13(18,19)20/h1-2,5,22H,3-4H2.
What are the key properties of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-chloroethyl)-3-fluoroaniline?
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N-(2-chloroethyl)-3-fluoroaniline has a molecular weight of 487.40 g/mol, XLogP of 5.98, 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]-N-(2-chloroethyl)-3-fluoroaniline is sourced from PubChem (CID 54231641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).