5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C11H7BrF4N4 — CID 80797339

IUPAC5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Br)c(Nc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C11H7BrF4N4/c12-7-4-18-10(17)20-9(7)19-5-1-2-8(13)6(3-5)11(14,15)16/h1-4H,(H3,17,18,19,20)
InChIKeyQZYSSQKOBQZSAI-UHFFFAOYSA-N
MW351.10 g/mol
LogP3.72
Rot. Bonds2

About 5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 80797339) has the molecular formula C11H7BrF4N4 and a molecular weight of 351.10 g/mol. Its IUPAC name is 5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID80797339
Molecular FormulaC11H7BrF4N4
Molecular Weight351.10 g/mol
Exact Mass349.98
IUPAC Name5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Br)c(Nc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C11H7BrF4N4/c12-7-4-18-10(17)20-9(7)19-5-1-2-8(13)6(3-5)11(14,15)16/h1-4H,(H3,17,18,19,20)
InChIKeyQZYSSQKOBQZSAI-UHFFFAOYSA-N
XLogP3.72
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.10
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 80840874
3-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methylpyridin-2-amine
CID 105367742
2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylpyridine-2,5-diamine
CID 62477062
2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylpyridine-2,3-diamine
CID 81132199
5-bromo-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 80762038
5-bromo-4-N-(2,3,5,6-tetrafluorophenyl)pyrimidine-2,4-diamine
CID 107647123
6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 80735300
5-bromo-2-chloro-N-(3,4-difluorophenyl)pyrimidin-4-amine
CID 79076259
5-bromo-4-N-(2-bromo-5-fluorophenyl)pyrimidine-2,4-diamine
CID 107639334
5-bromo-4-N-(3-bromo-4-fluorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 104781960
[4-fluoro-3-(trifluoromethyl)phenyl]hydrazine
CID 2774812
5-bromo-4-N-(2-fluoro-4-methylphenyl)pyrimidine-2,4-diamine
CID 80755125

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 80797339) is 5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Nc1ncc(Br)c(Nc2ccc(F)c(C(F)(F)F)c2)n1.
What is the InChIKey of 5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is QZYSSQKOBQZSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF4N4/c12-7-4-18-10(17)20-9(7)19-5-1-2-8(13)6(3-5)11(14,15)16/h1-4H,(H3,17,18,19,20).
What are the key properties of 5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 351.10 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80797339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).