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

C19H27ClF4N2O — CID 123385463

IUPAC2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcyclododecyl)ethoxy]pyrimidine
SMILESCC1(C(Oc2nc(Cl)ncc2F)C(F)(F)F)CCCCCCCCCCC1
InChIInChI=1S/C19H27ClF4N2O/c1-18(11-9-7-5-3-2-4-6-8-10-12-18)16(19(22,23)24)27-15-14(21)13-25-17(20)26-15/h13,16H,2-12H2,1H3
InChIKeyWDAAPPIQJVHWNM-UHFFFAOYSA-N
MW410.88 g/mol
LogP6.89
Rot. Bonds3

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

2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcyclododecyl)ethoxy]pyrimidine (PubChem CID 123385463) has the molecular formula C19H27ClF4N2O and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcyclododecyl)ethoxy]pyrimidine.

Molecular Properties

Compound Name2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcyclododecyl)ethoxy]pyrimidine
PubChem CID123385463
Molecular FormulaC19H27ClF4N2O
Molecular Weight410.88 g/mol
Exact Mass410.17
IUPAC Name2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcyclododecyl)ethoxy]pyrimidine
SMILESCC1(C(Oc2nc(Cl)ncc2F)C(F)(F)F)CCCCCCCCCCC1
InChIInChI=1S/C19H27ClF4N2O/c1-18(11-9-7-5-3-2-4-6-8-10-12-18)16(19(22,23)24)27-15-14(21)13-25-17(20)26-15/h13,16H,2-12H2,1H3
InChIKeyWDAAPPIQJVHWNM-UHFFFAOYSA-N
XLogP6.89
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 56.89
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-methylcyclododecyl)ethoxy]pyrimidine?
The IUPAC name of 2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcyclododecyl)ethoxy]pyrimidine (CID 123385463) is 2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcyclododecyl)ethoxy]pyrimidine.
What is the SMILES notation for 2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcyclododecyl)ethoxy]pyrimidine?
The canonical SMILES for 2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcyclododecyl)ethoxy]pyrimidine is CC1(C(Oc2nc(Cl)ncc2F)C(F)(F)F)CCCCCCCCCCC1.
What is the InChIKey of 2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcyclododecyl)ethoxy]pyrimidine?
The InChIKey is WDAAPPIQJVHWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClF4N2O/c1-18(11-9-7-5-3-2-4-6-8-10-12-18)16(19(22,23)24)27-15-14(21)13-25-17(20)26-15/h13,16H,2-12H2,1H3.
What are the key properties of 2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcyclododecyl)ethoxy]pyrimidine?
2-chloro-5-fluoro-4-[2,2,2-trifluoro-1-(1-methylcyclododecyl)ethoxy]pyrimidine has a molecular weight of 410.88 g/mol, XLogP of 6.89, 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-methylcyclododecyl)ethoxy]pyrimidine is sourced from PubChem (CID 123385463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).