4-(4-butoxybutoxy)-6-(trifluoromethyl)pyrimidine

C13H19F3N2O2 — CID 70839585

IUPAC4-(4-butoxybutoxy)-6-(trifluoromethyl)pyrimidine
SMILESCCCCOCCCCOc1cc(C(F)(F)F)ncn1
InChIInChI=1S/C13H19F3N2O2/c1-2-3-6-19-7-4-5-8-20-12-9-11(13(14,15)16)17-10-18-12/h9-10H,2-8H2,1H3
InChIKeyDYEJPNYBJDJKPC-UHFFFAOYSA-N
MW292.30 g/mol
LogP3.47
Rot. Bonds9

About 4-(4-butoxybutoxy)-6-(trifluoromethyl)pyrimidine

4-(4-butoxybutoxy)-6-(trifluoromethyl)pyrimidine (PubChem CID 70839585) has the molecular formula C13H19F3N2O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 4-(4-butoxybutoxy)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(4-butoxybutoxy)-6-(trifluoromethyl)pyrimidine
PubChem CID70839585
Molecular FormulaC13H19F3N2O2
Molecular Weight292.30 g/mol
Exact Mass292.14
IUPAC Name4-(4-butoxybutoxy)-6-(trifluoromethyl)pyrimidine
SMILESCCCCOCCCCOc1cc(C(F)(F)F)ncn1
InChIInChI=1S/C13H19F3N2O2/c1-2-3-6-19-7-4-5-8-20-12-9-11(13(14,15)16)17-10-18-12/h9-10H,2-8H2,1H3
InChIKeyDYEJPNYBJDJKPC-UHFFFAOYSA-N
XLogP3.47
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Methoxyethoxy)-6-methylpyrimidin-2-amine
CID 3777900
2,4-Dimethoxy-6-methylpyrimidine
CID 269820
4-(2,2-Dimethylpropoxy)-6-methylpyrimidin-2-amine
CID 57063267
4-Methyl-6-(2,2,3,3,4,4,5,5-octafluoropentoxy)pyrimidin-2-amine
CID 2246718
4-(2,2,3,3,4,4,5,5,6,6,7,7-Dodecafluoro-heptyloxy)-6-methyl-pyrimidin-2-ylamine
CID 3109471
4-Methoxy-6-methylpyrimidine
CID 11959085
2,4-Diethoxy-6-methylpyrimidine
CID 260112
2-Pyrimidinamine, 4-methyl-N-(1-methylethyl)-6-(2-methylpropoxy)-
CID 56843735
N,N-diethyl-4-methoxy-6-methylpyrimidin-2-amine
CID 13789821
4-(Difluoromethoxy)-6-methylpyrimidin-2-amine
CID 2817390
2-Chloro-4-methoxy-6-(trifluoromethyl)pyrimidine
CID 19100561
6-Methoxypyrimidine-4-carbonitrile
CID 59238022

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxybutoxy)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(4-butoxybutoxy)-6-(trifluoromethyl)pyrimidine (CID 70839585) is 4-(4-butoxybutoxy)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(4-butoxybutoxy)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(4-butoxybutoxy)-6-(trifluoromethyl)pyrimidine is CCCCOCCCCOc1cc(C(F)(F)F)ncn1.
What is the InChIKey of 4-(4-butoxybutoxy)-6-(trifluoromethyl)pyrimidine?
The InChIKey is DYEJPNYBJDJKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2/c1-2-3-6-19-7-4-5-8-20-12-9-11(13(14,15)16)17-10-18-12/h9-10H,2-8H2,1H3.
What are the key properties of 4-(4-butoxybutoxy)-6-(trifluoromethyl)pyrimidine?
4-(4-butoxybutoxy)-6-(trifluoromethyl)pyrimidine has a molecular weight of 292.30 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxybutoxy)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 70839585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).