2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;2,4,6-trichloropyrimidine;4-(trifluoromethoxy)aniline

C22H13Cl5F6N6O2 — CID 159576870

IUPAC2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;2,4,6-trichloropyrimidine;4-(trifluoromethoxy)aniline
SMILESClc1cc(Cl)nc(Cl)n1.FC(F)(F)Oc1ccc(Nc2cc(Cl)nc(Cl)n2)cc1.Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H6Cl2F3N3O.C7H6F3NO.C4HCl3N2/c12-8-5-9(19-10(13)18-8)17-6-1-3-7(4-2-6)20-11(14,15)16;8-7(9,10)12-6-3-1-5(11)2-4-6;5-2-1-3(6)9-4(7)8-2/h1-5H,(H,17,18,19);1-4H,11H2;1H
InChIKeyMINCEEILTGPQMF-UHFFFAOYSA-N
MW684.64 g/mol
LogP9.03
Rot. Bonds4

About 2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;2,4,6-trichloropyrimidine;4-(trifluoromethoxy)aniline

2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;2,4,6-trichloropyrimidine;4-(trifluoromethoxy)aniline (PubChem CID 159576870) has the molecular formula C22H13Cl5F6N6O2 and a molecular weight of 684.64 g/mol. Its IUPAC name is 2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;2,4,6-trichloropyrimidine;4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;2,4,6-trichloropyrimidine;4-(trifluoromethoxy)aniline
PubChem CID159576870
Molecular FormulaC22H13Cl5F6N6O2
Molecular Weight684.64 g/mol
Exact Mass681.94
IUPAC Name2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;2,4,6-trichloropyrimidine;4-(trifluoromethoxy)aniline
SMILESClc1cc(Cl)nc(Cl)n1.FC(F)(F)Oc1ccc(Nc2cc(Cl)nc(Cl)n2)cc1.Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H6Cl2F3N3O.C7H6F3NO.C4HCl3N2/c12-8-5-9(19-10(13)18-8)17-6-1-3-7(4-2-6)20-11(14,15)16;8-7(9,10)12-6-3-1-5(11)2-4-6;5-2-1-3(6)9-4(7)8-2/h1-5H,(H,17,18,19);1-4H,11H2;1H
InChIKeyMINCEEILTGPQMF-UHFFFAOYSA-N
XLogP9.03
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.64
LogP ≤ 59.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;2,4,6-trichloropyrimidine;4-(trifluoromethoxy)aniline?
The IUPAC name of 2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;2,4,6-trichloropyrimidine;4-(trifluoromethoxy)aniline (CID 159576870) is 2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;2,4,6-trichloropyrimidine;4-(trifluoromethoxy)aniline.
What is the SMILES notation for 2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;2,4,6-trichloropyrimidine;4-(trifluoromethoxy)aniline?
The canonical SMILES for 2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;2,4,6-trichloropyrimidine;4-(trifluoromethoxy)aniline is Clc1cc(Cl)nc(Cl)n1.FC(F)(F)Oc1ccc(Nc2cc(Cl)nc(Cl)n2)cc1.Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;2,4,6-trichloropyrimidine;4-(trifluoromethoxy)aniline?
The InChIKey is MINCEEILTGPQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2F3N3O.C7H6F3NO.C4HCl3N2/c12-8-5-9(19-10(13)18-8)17-6-1-3-7(4-2-6)20-11(14,15)16;8-7(9,10)12-6-3-1-5(11)2-4-6;5-2-1-3(6)9-4(7)8-2/h1-5H,(H,17,18,19);1-4H,11H2;1H.
What are the key properties of 2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;2,4,6-trichloropyrimidine;4-(trifluoromethoxy)aniline?
2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;2,4,6-trichloropyrimidine;4-(trifluoromethoxy)aniline has a molecular weight of 684.64 g/mol, XLogP of 9.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;2,4,6-trichloropyrimidine;4-(trifluoromethoxy)aniline is sourced from PubChem (CID 159576870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).