ethyl N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]carbamate

C14H9Cl6FN4O2 — CID 87685782

IUPACethyl N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1F
InChIInChI=1S/C14H9Cl6FN4O2/c1-2-27-12(26)22-8-4-3-6(5-7(8)21)9-23-10(13(15,16)17)25-11(24-9)14(18,19)20/h3-5H,2H2,1H3,(H,22,26)
InChIKeyXTRZVHVCYZHLEQ-UHFFFAOYSA-N
MW496.97 g/mol
LogP5.90
Rot. Bonds3

About ethyl N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]carbamate

ethyl N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]carbamate (PubChem CID 87685782) has the molecular formula C14H9Cl6FN4O2 and a molecular weight of 496.97 g/mol. Its IUPAC name is ethyl N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]carbamate
PubChem CID87685782
Molecular FormulaC14H9Cl6FN4O2
Molecular Weight496.97 g/mol
Exact Mass493.88
IUPAC Nameethyl N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]carbamate
SMILESCCOC(=O)Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1F
InChIInChI=1S/C14H9Cl6FN4O2/c1-2-27-12(26)22-8-4-3-6(5-7(8)21)9-23-10(13(15,16)17)25-11(24-9)14(18,19)20/h3-5H,2H2,1H3,(H,22,26)
InChIKeyXTRZVHVCYZHLEQ-UHFFFAOYSA-N
XLogP5.90
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.97
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]carbamate?
The IUPAC name of ethyl N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]carbamate (CID 87685782) is ethyl N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]carbamate?
The canonical SMILES for ethyl N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]carbamate is CCOC(=O)Nc1ccc(-c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1F.
What is the InChIKey of ethyl N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]carbamate?
The InChIKey is XTRZVHVCYZHLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl6FN4O2/c1-2-27-12(26)22-8-4-3-6(5-7(8)21)9-23-10(13(15,16)17)25-11(24-9)14(18,19)20/h3-5H,2H2,1H3,(H,22,26).
What are the key properties of ethyl N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]carbamate?
ethyl N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]carbamate has a molecular weight of 496.97 g/mol, XLogP of 5.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-fluorophenyl]carbamate is sourced from PubChem (CID 87685782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).