6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C11H7ClF4N4 — CID 80735300

IUPAC6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(Nc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C11H7ClF4N4/c12-8-4-9(20-10(17)19-8)18-5-1-2-7(13)6(3-5)11(14,15)16/h1-4H,(H3,17,18,19,20)
InChIKeyJLSLVIWVUAFOBF-UHFFFAOYSA-N
MW306.65 g/mol
LogP3.61
Rot. Bonds2

About 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 80735300) has the molecular formula C11H7ClF4N4 and a molecular weight of 306.65 g/mol. Its IUPAC name is 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID80735300
Molecular FormulaC11H7ClF4N4
Molecular Weight306.65 g/mol
Exact Mass306.03
IUPAC Name6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESNc1nc(Cl)cc(Nc2ccc(F)c(C(F)(F)F)c2)n1
InChIInChI=1S/C11H7ClF4N4/c12-8-4-9(20-10(17)19-8)18-5-1-2-7(13)6(3-5)11(14,15)16/h1-4H,(H3,17,18,19,20)
InChIKeyJLSLVIWVUAFOBF-UHFFFAOYSA-N
XLogP3.61
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.65
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-4-N-(4-fluoro-3-methoxyphenyl)pyrimidine-2,4-diamine
CID 114840486
6-N-methyl-4-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine
CID 80791340
4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80909095
3,5,6-trichloro-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyridin-2-amine
CID 102750491
[4-[(2-amino-6-chloropyrimidin-4-yl)amino]phenyl]methanol
CID 86004324
2-N-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methylpyridine-2,3-diamine
CID 81132199
4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80911630
5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 80797339
3-[(2-amino-6-chloropyrimidin-4-yl)amino]benzoic acid
CID 19257146
6-chloro-4-N-[4-[[6-(trifluoromethyl)-3,4-dihydropyridin-4-yl]oxy]phenyl]pyrimidine-2,4-diamine
CID 149067813
[4-fluoro-3-(trifluoromethyl)phenyl]hydrazine
CID 2774812
4-N-(3-chloro-4-fluorophenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 29067548

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 80735300) is 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is Nc1nc(Cl)cc(Nc2ccc(F)c(C(F)(F)F)c2)n1.
What is the InChIKey of 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is JLSLVIWVUAFOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF4N4/c12-8-4-9(20-10(17)19-8)18-5-1-2-7(13)6(3-5)11(14,15)16/h1-4H,(H3,17,18,19,20).
What are the key properties of 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 306.65 g/mol, XLogP of 3.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80735300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).