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

C15H11Cl8FN4 — CID 87946823

IUPAC4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-chloroethyl)-2-fluoroaniline
SMILESCC(Cl)N(c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1F)C(C)Cl
InChIInChI=1S/C15H11Cl8FN4/c1-6(16)28(7(2)17)10-4-3-8(5-9(10)24)11-25-12(14(18,19)20)27-13(26-11)15(21,22)23/h3-7H,1-2H3
InChIKeySJRLVCYHTUDHRW-UHFFFAOYSA-N
MW549.90 g/mol
LogP7.31
Rot. Bonds4

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

4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-chloroethyl)-2-fluoroaniline (PubChem CID 87946823) 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(1-chloroethyl)-2-fluoroaniline.

Molecular Properties

Compound Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-chloroethyl)-2-fluoroaniline
PubChem CID87946823
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(1-chloroethyl)-2-fluoroaniline
SMILESCC(Cl)N(c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1F)C(C)Cl
InChIInChI=1S/C15H11Cl8FN4/c1-6(16)28(7(2)17)10-4-3-8(5-9(10)24)11-25-12(14(18,19)20)27-13(26-11)15(21,22)23/h3-7H,1-2H3
InChIKeySJRLVCYHTUDHRW-UHFFFAOYSA-N
XLogP7.31
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.90
LogP ≤ 57.31
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(1-chloroethyl)-2-fluoroaniline?
The IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-chloroethyl)-2-fluoroaniline (CID 87946823) is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-chloroethyl)-2-fluoroaniline.
What is the SMILES notation for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-chloroethyl)-2-fluoroaniline?
The canonical SMILES for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-chloroethyl)-2-fluoroaniline is CC(Cl)N(c1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1F)C(C)Cl.
What is the InChIKey of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-chloroethyl)-2-fluoroaniline?
The InChIKey is SJRLVCYHTUDHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl8FN4/c1-6(16)28(7(2)17)10-4-3-8(5-9(10)24)11-25-12(14(18,19)20)27-13(26-11)15(21,22)23/h3-7H,1-2H3.
What are the key properties of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-chloroethyl)-2-fluoroaniline?
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-N,N-bis(1-chloroethyl)-2-fluoroaniline has a molecular weight of 549.90 g/mol, XLogP of 7.31, 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(1-chloroethyl)-2-fluoroaniline is sourced from PubChem (CID 87946823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).