ethane;4-methyl-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidine

C17H29F3N2O — CID 176691029

IUPACethane;4-methyl-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidine
SMILESCC.CC.Cc1cc(OCC2CCC(C(F)(F)F)CC2)ncn1
InChIInChI=1S/C13H17F3N2O.2C2H6/c1-9-6-12(18-8-17-9)19-7-10-2-4-11(5-3-10)13(14,15)16;2*1-2/h6,8,10-11H,2-5,7H2,1H3;2*1-2H3
InChIKeyPTWHIEGRDCUEOH-UHFFFAOYSA-N
MW334.43 g/mol
LogP5.58
Rot. Bonds3

About ethane;4-methyl-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidine

ethane;4-methyl-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidine (PubChem CID 176691029) has the molecular formula C17H29F3N2O and a molecular weight of 334.43 g/mol. Its IUPAC name is ethane;4-methyl-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidine.

Molecular Properties

Compound Nameethane;4-methyl-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidine
PubChem CID176691029
Molecular FormulaC17H29F3N2O
Molecular Weight334.43 g/mol
Exact Mass334.22
IUPAC Nameethane;4-methyl-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidine
SMILESCC.CC.Cc1cc(OCC2CCC(C(F)(F)F)CC2)ncn1
InChIInChI=1S/C13H17F3N2O.2C2H6/c1-9-6-12(18-8-17-9)19-7-10-2-4-11(5-3-10)13(14,15)16;2*1-2/h6,8,10-11H,2-5,7H2,1H3;2*1-2H3
InChIKeyPTWHIEGRDCUEOH-UHFFFAOYSA-N
XLogP5.58
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.43
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidine?
The IUPAC name of ethane;4-methyl-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidine (CID 176691029) is ethane;4-methyl-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidine.
What is the SMILES notation for ethane;4-methyl-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidine?
The canonical SMILES for ethane;4-methyl-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidine is CC.CC.Cc1cc(OCC2CCC(C(F)(F)F)CC2)ncn1.
What is the InChIKey of ethane;4-methyl-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidine?
The InChIKey is PTWHIEGRDCUEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O.2C2H6/c1-9-6-12(18-8-17-9)19-7-10-2-4-11(5-3-10)13(14,15)16;2*1-2/h6,8,10-11H,2-5,7H2,1H3;2*1-2H3.
What are the key properties of ethane;4-methyl-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidine?
ethane;4-methyl-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidine has a molecular weight of 334.43 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-6-[[4-(trifluoromethyl)cyclohexyl]methoxy]pyrimidine is sourced from PubChem (CID 176691029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).