5-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methylpyrimidine

C9H7ClF6N2O — CID 102722607

IUPAC5-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methylpyrimidine
SMILESCc1nc(OC(C(F)(F)F)C(F)(F)F)ncc1CCl
InChIInChI=1S/C9H7ClF6N2O/c1-4-5(2-10)3-17-7(18-4)19-6(8(11,12)13)9(14,15)16/h3,6H,2H2,1H3
InChIKeyAYZXXPYNHKUDPC-UHFFFAOYSA-N
MW308.61 g/mol
LogP3.40
Rot. Bonds3

About 5-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methylpyrimidine

5-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methylpyrimidine (PubChem CID 102722607) has the molecular formula C9H7ClF6N2O and a molecular weight of 308.61 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methylpyrimidine.

Molecular Properties

Compound Name5-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methylpyrimidine
PubChem CID102722607
Molecular FormulaC9H7ClF6N2O
Molecular Weight308.61 g/mol
Exact Mass308.02
IUPAC Name5-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methylpyrimidine
SMILESCc1nc(OC(C(F)(F)F)C(F)(F)F)ncc1CCl
InChIInChI=1S/C9H7ClF6N2O/c1-4-5(2-10)3-17-7(18-4)19-6(8(11,12)13)9(14,15)16/h3,6H,2H2,1H3
InChIKeyAYZXXPYNHKUDPC-UHFFFAOYSA-N
XLogP3.40
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.61
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pyrimidine
CID 112588533
5-(chloromethyl)-4-methyl-2-octoxypyrimidine
CID 83184945
N-[[4-methyl-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-yl]methyl]propan-1-amine
CID 83189460
5-(chloromethyl)-2-[(4-methoxyphenyl)methoxy]-4-methylpyrimidine
CID 83183815
2-(3-chloro-4-fluorophenoxy)-5-(chloromethyl)-4-methylpyrimidine
CID 83184428
5-(chloromethyl)-4-methyl-2-(4-propoxyphenoxy)pyrimidine
CID 83184425
5-(chloromethyl)-2-(4,4-dimethylcyclohexyl)oxy-4-methylpyrimidine
CID 114341774
N-tert-butyl-5-(chloromethyl)-N,4-dimethylpyrimidin-2-amine
CID 130993339
5-(chloromethyl)-4-methyl-2-(2-piperidin-1-ylethoxy)pyrimidine
CID 83184339
5-(chloromethyl)-2-(2,5-dichlorophenoxy)-4-methylpyrimidine
CID 83184065
5-(chloromethyl)-2-methyl-4-(1,1,1-trifluoropropan-2-yloxy)pyridine
CID 81233559
5-(chloromethyl)-2-(1-ethylpyrazol-4-yl)oxy-4-methylpyrimidine
CID 116802687

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methylpyrimidine?
The IUPAC name of 5-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methylpyrimidine (CID 102722607) is 5-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methylpyrimidine.
What is the SMILES notation for 5-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methylpyrimidine?
The canonical SMILES for 5-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methylpyrimidine is Cc1nc(OC(C(F)(F)F)C(F)(F)F)ncc1CCl.
What is the InChIKey of 5-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methylpyrimidine?
The InChIKey is AYZXXPYNHKUDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF6N2O/c1-4-5(2-10)3-17-7(18-4)19-6(8(11,12)13)9(14,15)16/h3,6H,2H2,1H3.
What are the key properties of 5-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methylpyrimidine?
5-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methylpyrimidine has a molecular weight of 308.61 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-methylpyrimidine is sourced from PubChem (CID 102722607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).