N-[4-[chloro(difluoro)methoxy]phenyl]-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

C14H9ClF8N4O3 — CID 4193987

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
SMILESFC(F)(F)COc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C14H9ClF8N4O3/c15-14(22,23)30-8-3-1-7(2-4-8)24-9-25-10(28-5-12(16,17)18)27-11(26-9)29-6-13(19,20)21/h1-4H,5-6H2,(H,24,25,26,27)
InChIKeyZUECKJVSRWKPTI-UHFFFAOYSA-N
MW468.69 g/mol
LogP4.67
Rot. Bonds8

About N-[4-[chloro(difluoro)methoxy]phenyl]-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine

N-[4-[chloro(difluoro)methoxy]phenyl]-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine (PubChem CID 4193987) has the molecular formula C14H9ClF8N4O3 and a molecular weight of 468.69 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
PubChem CID4193987
Molecular FormulaC14H9ClF8N4O3
Molecular Weight468.69 g/mol
Exact Mass468.02
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine
SMILESFC(F)(F)COc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C14H9ClF8N4O3/c15-14(22,23)30-8-3-1-7(2-4-8)24-9-25-10(28-5-12(16,17)18)27-11(26-9)29-6-13(19,20)21/h1-4H,5-6H2,(H,24,25,26,27)
InChIKeyZUECKJVSRWKPTI-UHFFFAOYSA-N
XLogP4.67
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.69
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[4-[chloro(difluoro)methoxy]phenyl]-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine (CID 4193987) is N-[4-[chloro(difluoro)methoxy]phenyl]-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is FC(F)(F)COc1nc(Nc2ccc(OC(F)(F)Cl)cc2)nc(OCC(F)(F)F)n1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
The InChIKey is ZUECKJVSRWKPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF8N4O3/c15-14(22,23)30-8-3-1-7(2-4-8)24-9-25-10(28-5-12(16,17)18)27-11(26-9)29-6-13(19,20)21/h1-4H,5-6H2,(H,24,25,26,27).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine?
N-[4-[chloro(difluoro)methoxy]phenyl]-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine has a molecular weight of 468.69 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-4,6-bis(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine is sourced from PubChem (CID 4193987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).