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

C15H11Cl8FN4 — CID 22065365

IUPAC4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(2-chloroethyl)-3-fluoroaniline
SMILESFc1cc(N(CCCl)CCCl)ccc1-c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C15H11Cl8FN4/c16-3-5-28(6-4-17)8-1-2-9(10(24)7-8)11-25-12(14(18,19)20)27-13(26-11)15(21,22)23/h1-2,7H,3-6H2
InChIKeyCACHODQPBWUNKN-UHFFFAOYSA-N
MW549.90 g/mol
LogP6.62
Rot. Bonds6

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

4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(2-chloroethyl)-3-fluoroaniline (PubChem CID 22065365) has the molecular formula C15H11Cl8FN4 and a molecular weight of 549.90 g/mol. Its IUPAC name is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(2-chloroethyl)-3-fluoroaniline.

Molecular Properties

Compound Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(2-chloroethyl)-3-fluoroaniline
PubChem CID22065365
Molecular FormulaC15H11Cl8FN4
Molecular Weight549.90 g/mol
Exact Mass545.85
IUPAC Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(2-chloroethyl)-3-fluoroaniline
SMILESFc1cc(N(CCCl)CCCl)ccc1-c1nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n1
InChIInChI=1S/C15H11Cl8FN4/c16-3-5-28(6-4-17)8-1-2-9(10(24)7-8)11-25-12(14(18,19)20)27-13(26-11)15(21,22)23/h1-2,7H,3-6H2
InChIKeyCACHODQPBWUNKN-UHFFFAOYSA-N
XLogP6.62
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.90
LogP ≤ 56.62
H-Bond Donors ≤ 50
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,N-bis(2-chloroethyl)-3-fluoroaniline?
The IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(2-chloroethyl)-3-fluoroaniline (CID 22065365) is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(2-chloroethyl)-3-fluoroaniline.
What is the SMILES notation for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(2-chloroethyl)-3-fluoroaniline?
The canonical SMILES for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(2-chloroethyl)-3-fluoroaniline is Fc1cc(N(CCCl)CCCl)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,N-bis(2-chloroethyl)-3-fluoroaniline?
The InChIKey is CACHODQPBWUNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl8FN4/c16-3-5-28(6-4-17)8-1-2-9(10(24)7-8)11-25-12(14(18,19)20)27-13(26-11)15(21,22)23/h1-2,7H,3-6H2.
What are the key properties of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(2-chloroethyl)-3-fluoroaniline?
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(2-chloroethyl)-3-fluoroaniline has a molecular weight of 549.90 g/mol, XLogP of 6.62, 6 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(2-chloroethyl)-3-fluoroaniline is sourced from PubChem (CID 22065365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).