2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine

C18H8BrF8N3O2 — CID 86637885

IUPAC2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
SMILESNc1c(Oc2ccc(F)c(C(F)(F)F)c2)nc(Br)nc1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C18H8BrF8N3O2/c19-16-29-14(31-7-1-3-11(20)9(5-7)17(22,23)24)13(28)15(30-16)32-8-2-4-12(21)10(6-8)18(25,26)27/h1-6H,28H2
InChIKeyOHMKFNKMIRDSMX-UHFFFAOYSA-N
MW530.17 g/mol
LogP6.72
Rot. Bonds4

About 2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine

2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine (PubChem CID 86637885) has the molecular formula C18H8BrF8N3O2 and a molecular weight of 530.17 g/mol. Its IUPAC name is 2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine.

Molecular Properties

Compound Name2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
PubChem CID86637885
Molecular FormulaC18H8BrF8N3O2
Molecular Weight530.17 g/mol
Exact Mass528.97
IUPAC Name2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
SMILESNc1c(Oc2ccc(F)c(C(F)(F)F)c2)nc(Br)nc1Oc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C18H8BrF8N3O2/c19-16-29-14(31-7-1-3-11(20)9(5-7)17(22,23)24)13(28)15(30-16)32-8-2-4-12(21)10(6-8)18(25,26)27/h1-6H,28H2
InChIKeyOHMKFNKMIRDSMX-UHFFFAOYSA-N
XLogP6.72
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.17
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-fluoro-3-(trifluoromethyl)phenoxy]-6-phenoxypyrimidin-5-amine
CID 11360535
4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]-2-(furan-2-yl)pyrimidin-5-amine
CID 24891223
6-bromo-2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 102747823
2-(1-benzothiophen-3-yl)-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
CID 24891174
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
3-amino-2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridine-4-carbonitrile
CID 102746886
4-(2,4-dimethylphenoxy)-6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine
CID 11246357
5-ethyl-6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-4-amine
CID 102747880
4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline
CID 83232506
5-amino-6-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridine-3-carbonitrile
CID 103469823
5-bromo-3-(chloromethyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]pyridine
CID 102747278

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine?
The IUPAC name of 2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine (CID 86637885) is 2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine.
What is the SMILES notation for 2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine?
The canonical SMILES for 2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine is Nc1c(Oc2ccc(F)c(C(F)(F)F)c2)nc(Br)nc1Oc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine?
The InChIKey is OHMKFNKMIRDSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8BrF8N3O2/c19-16-29-14(31-7-1-3-11(20)9(5-7)17(22,23)24)13(28)15(30-16)32-8-2-4-12(21)10(6-8)18(25,26)27/h1-6H,28H2.
What are the key properties of 2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine?
2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine has a molecular weight of 530.17 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,6-bis[4-fluoro-3-(trifluoromethyl)phenoxy]pyrimidin-5-amine is sourced from PubChem (CID 86637885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).