2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcycloundecyl)ethoxy]pyrimidine

C18H25ClF4N2O — CID 91315056

IUPAC2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcycloundecyl)ethoxy]pyrimidine
SMILESCC1(C(Oc2nc(Cl)ncc2F)C(F)(F)F)CCCCCCCCCC1
InChIInChI=1S/C18H25ClF4N2O/c1-17(10-8-6-4-2-3-5-7-9-11-17)15(18(21,22)23)26-14-13(20)12-24-16(19)25-14/h12,15H,2-11H2,1H3
InChIKeyUQFZVXXBBOVQNT-UHFFFAOYSA-N
MW396.86 g/mol
LogP6.50
Rot. Bonds3

About 2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcycloundecyl)ethoxy]pyrimidine

2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcycloundecyl)ethoxy]pyrimidine (PubChem CID 91315056) has the molecular formula C18H25ClF4N2O and a molecular weight of 396.86 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcycloundecyl)ethoxy]pyrimidine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcycloundecyl)ethoxy]pyrimidine
PubChem CID91315056
Molecular FormulaC18H25ClF4N2O
Molecular Weight396.86 g/mol
Exact Mass396.16
IUPAC Name2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcycloundecyl)ethoxy]pyrimidine
SMILESCC1(C(Oc2nc(Cl)ncc2F)C(F)(F)F)CCCCCCCCCC1
InChIInChI=1S/C18H25ClF4N2O/c1-17(10-8-6-4-2-3-5-7-9-11-17)15(18(21,22)23)26-14-13(20)12-24-16(19)25-14/h12,15H,2-11H2,1H3
InChIKeyUQFZVXXBBOVQNT-UHFFFAOYSA-N
XLogP6.50
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.86
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcycloundecyl)ethoxy]pyrimidine?
The IUPAC name of 2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcycloundecyl)ethoxy]pyrimidine (CID 91315056) is 2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcycloundecyl)ethoxy]pyrimidine.
What is the SMILES notation for 2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcycloundecyl)ethoxy]pyrimidine?
The canonical SMILES for 2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcycloundecyl)ethoxy]pyrimidine is CC1(C(Oc2nc(Cl)ncc2F)C(F)(F)F)CCCCCCCCCC1.
What is the InChIKey of 2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcycloundecyl)ethoxy]pyrimidine?
The InChIKey is UQFZVXXBBOVQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClF4N2O/c1-17(10-8-6-4-2-3-5-7-9-11-17)15(18(21,22)23)26-14-13(20)12-24-16(19)25-14/h12,15H,2-11H2,1H3.
What are the key properties of 2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcycloundecyl)ethoxy]pyrimidine?
2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcycloundecyl)ethoxy]pyrimidine has a molecular weight of 396.86 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcycloundecyl)ethoxy]pyrimidine is sourced from PubChem (CID 91315056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).