N-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pyrimidin-4-amine

C9H7F8N3O — CID 106774661

IUPACN-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCNc1cc(OCC(F)(F)C(F)(F)F)nc(C(F)(F)F)n1
InChIInChI=1S/C9H7F8N3O/c1-18-4-2-5(20-6(19-4)8(12,13)14)21-3-7(10,11)9(15,16)17/h2H,3H2,1H3,(H,18,19,20)
InChIKeyXDPUIUBYCGLWJE-UHFFFAOYSA-N
MW325.16 g/mol
LogP3.11
Rot. Bonds4

About N-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pyrimidin-4-amine

N-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106774661) has the molecular formula C9H7F8N3O and a molecular weight of 325.16 g/mol. Its IUPAC name is N-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106774661
Molecular FormulaC9H7F8N3O
Molecular Weight325.16 g/mol
Exact Mass325.05
IUPAC NameN-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCNc1cc(OCC(F)(F)C(F)(F)F)nc(C(F)(F)F)n1
InChIInChI=1S/C9H7F8N3O/c1-18-4-2-5(20-6(19-4)8(12,13)14)21-3-7(10,11)9(15,16)17/h2H,3H2,1H3,(H,18,19,20)
InChIKeyXDPUIUBYCGLWJE-UHFFFAOYSA-N
XLogP3.11
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.16
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-propan-2-ylpyrimidin-4-amine
CID 80963004
N-methyl-6-phenylmethoxy-2-(trifluoromethyl)pyrimidin-4-amine
CID 106773682
6-(2-cyclopropylethoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106207591
N-ethyl-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106773688
6-(2-ethylhexoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106773634
6-(3,5-dichlorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774251
N-methyl-6-[(1-methyl-1,2,4-triazol-3-yl)oxy]-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774851
[2-tert-butyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]hydrazine
CID 80969768
[6-(2-methoxyethoxy)-2-(trifluoromethyl)pyrimidin-4-yl]hydrazine
CID 106776329
6-(3-bromo-5-fluorophenoxy)-N-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106774691
6-N-methyl-4-N-(2,2,3,3-tetrafluoropropyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106296239
N-ethyl-6-(2,2,3,3,3-pentafluoropropoxy)pyrimidin-4-amine
CID 80877318

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pyrimidin-4-amine (CID 106774661) is N-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pyrimidin-4-amine is CNc1cc(OCC(F)(F)C(F)(F)F)nc(C(F)(F)F)n1.
What is the InChIKey of N-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is XDPUIUBYCGLWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F8N3O/c1-18-4-2-5(20-6(19-4)8(12,13)14)21-3-7(10,11)9(15,16)17/h2H,3H2,1H3,(H,18,19,20).
What are the key properties of N-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pyrimidin-4-amine?
N-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 325.16 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(2,2,3,3,3-pentafluoropropoxy)-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106774661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).