2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C14H13ClF3N3O — CID 70828831

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(c2ccc(Cl)c(C(F)(F)F)c2)=NC12CCNCC2
InChIInChI=1S/C14H13ClF3N3O/c15-10-2-1-8(7-9(10)14(16,17)18)11-20-12(22)13(21-11)3-5-19-6-4-13/h1-2,7,19H,3-6H2,(H,20,21,22)
InChIKeyYZEDPVSRQHKCCB-UHFFFAOYSA-N
MW331.73 g/mol
LogP2.36
Rot. Bonds1

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 70828831) has the molecular formula C14H13ClF3N3O and a molecular weight of 331.73 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID70828831
Molecular FormulaC14H13ClF3N3O
Molecular Weight331.73 g/mol
Exact Mass331.07
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(c2ccc(Cl)c(C(F)(F)F)c2)=NC12CCNCC2
InChIInChI=1S/C14H13ClF3N3O/c15-10-2-1-8(7-9(10)14(16,17)18)11-20-12(22)13(21-11)3-5-19-6-4-13/h1-2,7,19H,3-6H2,(H,20,21,22)
InChIKeyYZEDPVSRQHKCCB-UHFFFAOYSA-N
XLogP2.36
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 70828831) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is O=C1NC(c2ccc(Cl)c(C(F)(F)F)c2)=NC12CCNCC2.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is YZEDPVSRQHKCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O/c15-10-2-1-8(7-9(10)14(16,17)18)11-20-12(22)13(21-11)3-5-19-6-4-13/h1-2,7,19H,3-6H2,(H,20,21,22).
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 331.73 g/mol, XLogP of 2.36, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 70828831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).