6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine

C20H12F9N5O — CID 90978432

IUPAC6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
SMILESFc1cc(Nc2ccc(F)c(C(F)(F)F)c2)nc(/N=N/Cc2ccc(OC(F)(F)C(F)F)cc2)n1
InChIInChI=1S/C20H12F9N5O/c21-14-6-3-11(7-13(14)19(25,26)27)31-16-8-15(22)32-18(33-16)34-30-9-10-1-4-12(5-2-10)35-20(28,29)17(23)24/h1-8,17H,9H2,(H,31,32,33)/b34-30+
InChIKeyMAOQTCKNPIVCAB-VBMGMRCRSA-N
MW509.33 g/mol
LogP7.04
Rot. Bonds8

About 6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine

6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine (PubChem CID 90978432) has the molecular formula C20H12F9N5O and a molecular weight of 509.33 g/mol. Its IUPAC name is 6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
PubChem CID90978432
Molecular FormulaC20H12F9N5O
Molecular Weight509.33 g/mol
Exact Mass509.09
IUPAC Name6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
SMILESFc1cc(Nc2ccc(F)c(C(F)(F)F)c2)nc(/N=N/Cc2ccc(OC(F)(F)C(F)F)cc2)n1
InChIInChI=1S/C20H12F9N5O/c21-14-6-3-11(7-13(14)19(25,26)27)31-16-8-15(22)32-18(33-16)34-30-9-10-1-4-12(5-2-10)35-20(28,29)17(23)24/h1-8,17H,9H2,(H,31,32,33)/b34-30+
InChIKeyMAOQTCKNPIVCAB-VBMGMRCRSA-N
XLogP7.04
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.33
LogP ≤ 57.04
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
CID 91541615
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
5,6-dichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(trifluoromethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine
CID 91384924
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
4-[(3,4-dichlorophenyl)methyldiazenyl]-6-morpholin-4-yl-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,3,5-triazin-2-amine
CID 90864311
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
6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 80735300
N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-(trifluoromethyl)aniline
CID 88701681
4-[[4-(2,2-difluoroethyl)phenyl]methyldiazenyl]-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]-1,3,5-triazin-2-amine
CID 123356804
4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile
CID 171850779
3,5,6-trichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyridin-2-amine
CID 102750491
N-[(R)-[4-(aminomethyl)phenyl]-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 143472922

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
The IUPAC name of 6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine (CID 90978432) is 6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
The canonical SMILES for 6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine is Fc1cc(Nc2ccc(F)c(C(F)(F)F)c2)nc(/N=N/Cc2ccc(OC(F)(F)C(F)F)cc2)n1.
What is the InChIKey of 6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
The InChIKey is MAOQTCKNPIVCAB-VBMGMRCRSA-N. The full InChI is InChI=1S/C20H12F9N5O/c21-14-6-3-11(7-13(14)19(25,26)27)31-16-8-15(22)32-18(33-16)34-30-9-10-1-4-12(5-2-10)35-20(28,29)17(23)24/h1-8,17H,9H2,(H,31,32,33)/b34-30+.
What are the key properties of 6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine?
6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine has a molecular weight of 509.33 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyldiazenyl]pyrimidin-4-amine is sourced from PubChem (CID 90978432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).