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

C11H8BrF3N4 — CID 116796985

IUPAC2-N-[4-bromo-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1ccnc(Nc2ccc(Br)c(C(F)(F)F)c2)n1
InChIInChI=1S/C11H8BrF3N4/c12-8-2-1-6(5-7(8)11(13,14)15)18-10-17-4-3-9(16)19-10/h1-5H,(H3,16,17,18,19)
InChIKeyKJRUPWZJTSJJMU-UHFFFAOYSA-N
MW333.11 g/mol
LogP3.58
Rot. Bonds2

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

2-N-[4-bromo-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 116796985) has the molecular formula C11H8BrF3N4 and a molecular weight of 333.11 g/mol. Its IUPAC name is 2-N-[4-bromo-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-bromo-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID116796985
Molecular FormulaC11H8BrF3N4
Molecular Weight333.11 g/mol
Exact Mass331.99
IUPAC Name2-N-[4-bromo-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1ccnc(Nc2ccc(Br)c(C(F)(F)F)c2)n1
InChIInChI=1S/C11H8BrF3N4/c12-8-2-1-6(5-7(8)11(13,14)15)18-10-17-4-3-9(16)19-10/h1-5H,(H3,16,17,18,19)
InChIKeyKJRUPWZJTSJJMU-UHFFFAOYSA-N
XLogP3.58
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.11
LogP ≤ 53.58
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
4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80909095
2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 64855140
N-(4-bromo-3-methoxyphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 133340861
N-[4-bromo-3-(trifluoromethyl)phenyl]-6-hydrazinylpyrazin-2-amine
CID 80915262
6-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 64854382
2-bromo-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 115296111
2-N-(4-phenylphenyl)pyrimidine-2,4-diamine
CID 71531843
4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine
CID 80842036
2-N-(3-ethyl-4-methylphenyl)pyrimidine-2,4-diamine
CID 114250637
3-N-[4-bromo-3-(trifluoromethyl)phenyl]-1-benzothiophene-2,3-diamine
CID 118894409
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpyrimidin-2-amine
CID 59137406

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-bromo-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[4-bromo-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 116796985) is 2-N-[4-bromo-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[4-bromo-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[4-bromo-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Nc1ccnc(Nc2ccc(Br)c(C(F)(F)F)c2)n1.
What is the InChIKey of 2-N-[4-bromo-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is KJRUPWZJTSJJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N4/c12-8-2-1-6(5-7(8)11(13,14)15)18-10-17-4-3-9(16)19-10/h1-5H,(H3,16,17,18,19).
What are the key properties of 2-N-[4-bromo-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
2-N-[4-bromo-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 333.11 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-bromo-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 116796985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).