6-(3-chloro-4-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine

C12H8ClF4N3O — CID 106774577

IUPAC6-(3-chloro-4-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCNc1cc(Oc2ccc(F)c(Cl)c2)nc(C(F)(F)F)n1
InChIInChI=1S/C12H8ClF4N3O/c1-18-9-5-10(20-11(19-9)12(15,16)17)21-6-2-3-8(14)7(13)4-6/h2-5H,1H3,(H,18,19,20)
InChIKeySTBCEWOADPXJLI-UHFFFAOYSA-N
MW321.66 g/mol
LogP4.12
Rot. Bonds3

About 6-(3-chloro-4-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine

6-(3-chloro-4-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106774577) has the molecular formula C12H8ClF4N3O and a molecular weight of 321.66 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106774577
Molecular FormulaC12H8ClF4N3O
Molecular Weight321.66 g/mol
Exact Mass321.03
IUPAC Name6-(3-chloro-4-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCNc1cc(Oc2ccc(F)c(Cl)c2)nc(C(F)(F)F)n1
InChIInChI=1S/C12H8ClF4N3O/c1-18-9-5-10(20-11(19-9)12(15,16)17)21-6-2-3-8(14)7(13)4-6/h2-5H,1H3,(H,18,19,20)
InChIKeySTBCEWOADPXJLI-UHFFFAOYSA-N
XLogP4.12
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.66
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-6-(3-chloro-4-fluorophenoxy)-N-methylpyrimidin-4-amine
CID 80965877
6-(3-chloro-4-fluorophenoxy)-N,2-dimethylpyrimidin-4-amine
CID 80876593
6-(3,5-dichlorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774251
6-(2-bromo-4-chlorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774162
[6-(3,4-difluorophenoxy)-2-(trifluoromethyl)pyrimidin-4-yl]hydrazine
CID 106776400
6-(3-chloro-4-fluorophenoxy)-N-methylpyrazin-2-amine
CID 80876210
6-(4-chloro-3-fluorophenoxy)-4-N-methylpyrimidine-2,4-diamine
CID 82717617
6-(3-bromo-5-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774691
[6-(3-chloro-4-fluorophenoxy)-2-methylsulfanylpyrimidin-4-yl]hydrazine
CID 80921341
6-(4-chlorophenoxy)-N,2-dimethylpyrimidin-4-amine
CID 80863637
2-tert-butyl-6-(3-fluorophenoxy)-N-methylpyrimidin-4-amine
CID 80965315
N-methyl-6-(1-propylpyrazol-4-yl)oxy-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774804

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-4-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-(3-chloro-4-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine (CID 106774577) is 6-(3-chloro-4-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(3-chloro-4-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(3-chloro-4-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine is CNc1cc(Oc2ccc(F)c(Cl)c2)nc(C(F)(F)F)n1.
What is the InChIKey of 6-(3-chloro-4-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is STBCEWOADPXJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClF4N3O/c1-18-9-5-10(20-11(19-9)12(15,16)17)21-6-2-3-8(14)7(13)4-6/h2-5H,1H3,(H,18,19,20).
What are the key properties of 6-(3-chloro-4-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine?
6-(3-chloro-4-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 321.66 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106774577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).