4-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol

C12H14ClF3N2O2 — CID 171099484

IUPAC4-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Oc2nc(Cl)ncc2C(F)(F)F)CC1
InChIInChI=1S/C12H14ClF3N2O2/c1-11(19)4-2-7(3-5-11)20-9-8(12(14,15)16)6-17-10(13)18-9/h6-7,19H,2-5H2,1H3
InChIKeyGWBLFSRDONSUCN-UHFFFAOYSA-N
MW310.70 g/mol
LogP3.22
Rot. Bonds2

About 4-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol

4-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol (PubChem CID 171099484) has the molecular formula C12H14ClF3N2O2 and a molecular weight of 310.70 g/mol. Its IUPAC name is 4-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol
PubChem CID171099484
Molecular FormulaC12H14ClF3N2O2
Molecular Weight310.70 g/mol
Exact Mass310.07
IUPAC Name4-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol
SMILESCC1(O)CCC(Oc2nc(Cl)ncc2C(F)(F)F)CC1
InChIInChI=1S/C12H14ClF3N2O2/c1-11(19)4-2-7(3-5-11)20-9-8(12(14,15)16)6-17-10(13)18-9/h6-7,19H,2-5H2,1H3
InChIKeyGWBLFSRDONSUCN-UHFFFAOYSA-N
XLogP3.22
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol (CID 171099484) is 4-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol is CC1(O)CCC(Oc2nc(Cl)ncc2C(F)(F)F)CC1.
What is the InChIKey of 4-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol?
The InChIKey is GWBLFSRDONSUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClF3N2O2/c1-11(19)4-2-7(3-5-11)20-9-8(12(14,15)16)6-17-10(13)18-9/h6-7,19H,2-5H2,1H3.
What are the key properties of 4-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol?
4-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol has a molecular weight of 310.70 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol is sourced from PubChem (CID 171099484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).