4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-N,N-dimethylpyrimidin-5-amine

C20H13F8N3O2 — CID 139845121

IUPAC4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-N,N-dimethylpyrimidin-5-amine
SMILESCN(C)c1c(Oc2ccc(F)c(C(F)(F)F)c2)ncnc1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H13F8N3O2/c1-31(2)16-17(32-10-3-5-14(21)12(7-10)19(23,24)25)29-9-30-18(16)33-11-4-6-15(22)13(8-11)20(26,27)28/h3-9H,1-2H3
InChIKeyJOYRTPPOKWBAMT-UHFFFAOYSA-N
MW479.33 g/mol
LogP6.44
Rot. Bonds5

About 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-N,N-dimethylpyrimidin-5-amine

4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-N,N-dimethylpyrimidin-5-amine (PubChem CID 139845121) has the molecular formula C20H13F8N3O2 and a molecular weight of 479.33 g/mol. Its IUPAC name is 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-N,N-dimethylpyrimidin-5-amine.

Molecular Properties

Compound Name4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-N,N-dimethylpyrimidin-5-amine
PubChem CID139845121
Molecular FormulaC20H13F8N3O2
Molecular Weight479.33 g/mol
Exact Mass479.09
IUPAC Name4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-N,N-dimethylpyrimidin-5-amine
SMILESCN(C)c1c(Oc2ccc(F)c(C(F)(F)F)c2)ncnc1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C20H13F8N3O2/c1-31(2)16-17(32-10-3-5-14(21)12(7-10)19(23,24)25)29-9-30-18(16)33-11-4-6-15(22)13(8-11)20(26,27)28/h3-9H,1-2H3
InChIKeyJOYRTPPOKWBAMT-UHFFFAOYSA-N
XLogP6.44
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.33
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-6-[4-fluoro-3-(trifluoromethyl)phenoxy]-5-methylpyrimidine;4,6-dichloro-5-methylpyrimidine
CID 157081646
4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-phenoxypyrimidin-5-amine
CID 11360535
5-ethyl-6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 102747880
N-acetyl-N-[2,4-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]acetamide
CID 139917696
4-(2,4-dimethylphenoxy)-6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
CID 11246357
5-bromo-3-chloro-2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridine
CID 103583775
5-chloro-2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridin-3-amine
CID 102746895
5-amino-6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile
CID 103469823
2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
CID 86637885
4-(chloromethyl)-3-fluoro-2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridine
CID 102747282
methyl N-[2,4-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-3-pyridinyl]methanimidate
CID 139917700
3-amino-2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridine-4-carbonitrile
CID 102746886

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-N,N-dimethylpyrimidin-5-amine?
The IUPAC name of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-N,N-dimethylpyrimidin-5-amine (CID 139845121) is 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-N,N-dimethylpyrimidin-5-amine.
What is the SMILES notation for 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-N,N-dimethylpyrimidin-5-amine?
The canonical SMILES for 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-N,N-dimethylpyrimidin-5-amine is CN(C)c1c(Oc2ccc(F)c(C(F)(F)F)c2)ncnc1Oc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-N,N-dimethylpyrimidin-5-amine?
The InChIKey is JOYRTPPOKWBAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F8N3O2/c1-31(2)16-17(32-10-3-5-14(21)12(7-10)19(23,24)25)29-9-30-18(16)33-11-4-6-15(22)13(8-11)20(26,27)28/h3-9H,1-2H3.
What are the key properties of 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-N,N-dimethylpyrimidin-5-amine?
4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-N,N-dimethylpyrimidin-5-amine has a molecular weight of 479.33 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-N,N-dimethylpyrimidin-5-amine is sourced from PubChem (CID 139845121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).