2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-5-methyl-2-azaspiro[5.5]undecane

C16H20ClF4N3 — CID 177059910

IUPAC2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-5-methyl-2-azaspiro[5.5]undecane
SMILESCC1(F)CCN(c2cc(Cl)nc(C(F)(F)F)n2)CC12CCCCC2
InChIInChI=1S/C16H20ClF4N3/c1-14(18)7-8-24(10-15(14)5-3-2-4-6-15)12-9-11(17)22-13(23-12)16(19,20)21/h9H,2-8,10H2,1H3
InChIKeyBOEQCPORMDMXHC-UHFFFAOYSA-N
MW365.80 g/mol
LogP5.04
Rot. Bonds1

About 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-5-methyl-2-azaspiro[5.5]undecane

2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-5-methyl-2-azaspiro[5.5]undecane (PubChem CID 177059910) has the molecular formula C16H20ClF4N3 and a molecular weight of 365.80 g/mol. Its IUPAC name is 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-5-methyl-2-azaspiro[5.5]undecane.

Molecular Properties

Compound Name2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-5-methyl-2-azaspiro[5.5]undecane
PubChem CID177059910
Molecular FormulaC16H20ClF4N3
Molecular Weight365.80 g/mol
Exact Mass365.13
IUPAC Name2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-5-methyl-2-azaspiro[5.5]undecane
SMILESCC1(F)CCN(c2cc(Cl)nc(C(F)(F)F)n2)CC12CCCCC2
InChIInChI=1S/C16H20ClF4N3/c1-14(18)7-8-24(10-15(14)5-3-2-4-6-15)12-9-11(17)22-13(23-12)16(19,20)21/h9H,2-8,10H2,1H3
InChIKeyBOEQCPORMDMXHC-UHFFFAOYSA-N
XLogP5.04
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.80
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-5-methyl-2-azaspiro[5.5]undecane?
The IUPAC name of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-5-methyl-2-azaspiro[5.5]undecane (CID 177059910) is 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-5-methyl-2-azaspiro[5.5]undecane.
What is the SMILES notation for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-5-methyl-2-azaspiro[5.5]undecane?
The canonical SMILES for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-5-methyl-2-azaspiro[5.5]undecane is CC1(F)CCN(c2cc(Cl)nc(C(F)(F)F)n2)CC12CCCCC2.
What is the InChIKey of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-5-methyl-2-azaspiro[5.5]undecane?
The InChIKey is BOEQCPORMDMXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF4N3/c1-14(18)7-8-24(10-15(14)5-3-2-4-6-15)12-9-11(17)22-13(23-12)16(19,20)21/h9H,2-8,10H2,1H3.
What are the key properties of 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-5-methyl-2-azaspiro[5.5]undecane?
2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-5-methyl-2-azaspiro[5.5]undecane has a molecular weight of 365.80 g/mol, XLogP of 5.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-5-fluoro-5-methyl-2-azaspiro[5.5]undecane is sourced from PubChem (CID 177059910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).