5,6-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine

C19H10Cl2F7N5O — CID 91384924

IUPAC5,6-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
SMILESFc1ccc(Nc2nc(/N=N/Cc3ccc(OC(F)(F)F)cc3)nc(Cl)c2Cl)cc1C(F)(F)F
InChIInChI=1S/C19H10Cl2F7N5O/c20-14-15(21)31-17(33-29-8-9-1-4-11(5-2-9)34-19(26,27)28)32-16(14)30-10-3-6-13(22)12(7-10)18(23,24)25/h1-7H,8H2,(H,30,31,32)/b33-29+
InChIKeyHVCXJFPAHOYTRH-XPXRSFDGSA-N
MW528.22 g/mol
LogP7.87
Rot. Bonds6

About 5,6-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine

5,6-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine (PubChem CID 91384924) has the molecular formula C19H10Cl2F7N5O and a molecular weight of 528.22 g/mol. Its IUPAC name is 5,6-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5,6-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
PubChem CID91384924
Molecular FormulaC19H10Cl2F7N5O
Molecular Weight528.22 g/mol
Exact Mass527.02
IUPAC Name5,6-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
SMILESFc1ccc(Nc2nc(/N=N/Cc3ccc(OC(F)(F)F)cc3)nc(Cl)c2Cl)cc1C(F)(F)F
InChIInChI=1S/C19H10Cl2F7N5O/c20-14-15(21)31-17(33-29-8-9-1-4-11(5-2-9)34-19(26,27)28)32-16(14)30-10-3-6-13(22)12(7-10)18(23,24)25/h1-7H,8H2,(H,30,31,32)/b33-29+
InChIKeyHVCXJFPAHOYTRH-XPXRSFDGSA-N
XLogP7.87
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.22
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
CID 90978432
6-chloro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
CID 91541615
3,5,6-trichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyridin-2-amine
CID 102750491
2-N-[(6-chloro-3-pyridinyl)methyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidine-2,4-diamine
CID 91253954
4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-[[3-(trifluoromethyl)phenyl]methyldiazenyl]-1,3,5-triazine-2,4-diamine
CID 91372367
4-(2-chloro-6-fluorophenyl)-N-(4-chlorophenyl)-6-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]-1,3,5-triazin-2-amine
CID 123808897
3-chloro-4-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 28938361
6-chloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyrimidin-4-amine
CID 63729794
4-[(2,6-dichlorophenyl)methyldiazenyl]-6-(2,2,2-trifluoroethoxy)-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 90735212
6-[2-chloro-6-(methylidene-λ3-iodanyl)phenyl]-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4-diamine
CID 172933742
6-chloro-5-ethyl-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 63729623
N-[(4-chloro-3-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 63422535

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
The IUPAC name of 5,6-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine (CID 91384924) is 5,6-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine.
What is the SMILES notation for 5,6-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
The canonical SMILES for 5,6-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine is Fc1ccc(Nc2nc(/N=N/Cc3ccc(OC(F)(F)F)cc3)nc(Cl)c2Cl)cc1C(F)(F)F.
What is the InChIKey of 5,6-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
The InChIKey is HVCXJFPAHOYTRH-XPXRSFDGSA-N. The full InChI is InChI=1S/C19H10Cl2F7N5O/c20-14-15(21)31-17(33-29-8-9-1-4-11(5-2-9)34-19(26,27)28)32-16(14)30-10-3-6-13(22)12(7-10)18(23,24)25/h1-7H,8H2,(H,30,31,32)/b33-29+.
What are the key properties of 5,6-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
5,6-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine has a molecular weight of 528.22 g/mol, XLogP of 7.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine is sourced from PubChem (CID 91384924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).