2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl chloride

C17H19Cl2F3N2O — CID 135321092

IUPAC2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl chloride
SMILESO=C(Cl)N1CCC2(CCN(Cc3cc(Cl)ccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C17H19Cl2F3N2O/c18-13-1-2-14(17(20,21)22)12(9-13)10-23-6-3-16(11-23)4-7-24(8-5-16)15(19)25/h1-2,9H,3-8,10-11H2
InChIKeyWATDOQZMPOYJHW-UHFFFAOYSA-N
MW395.25 g/mol
LogP5.01
Rot. Bonds2

About 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl chloride

2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl chloride (PubChem CID 135321092) has the molecular formula C17H19Cl2F3N2O and a molecular weight of 395.25 g/mol. Its IUPAC name is 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl chloride.

Molecular Properties

Compound Name2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl chloride
PubChem CID135321092
Molecular FormulaC17H19Cl2F3N2O
Molecular Weight395.25 g/mol
Exact Mass394.08
IUPAC Name2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl chloride
SMILESO=C(Cl)N1CCC2(CCN(Cc3cc(Cl)ccc3C(F)(F)F)C2)CC1
InChIInChI=1S/C17H19Cl2F3N2O/c18-13-1-2-14(17(20,21)22)12(9-13)10-23-6-3-16(11-23)4-7-24(8-5-16)15(19)25/h1-2,9H,3-8,10-11H2
InChIKeyWATDOQZMPOYJHW-UHFFFAOYSA-N
XLogP5.01
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.25
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl chloride?
The IUPAC name of 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl chloride (CID 135321092) is 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl chloride.
What is the SMILES notation for 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl chloride?
The canonical SMILES for 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl chloride is O=C(Cl)N1CCC2(CCN(Cc3cc(Cl)ccc3C(F)(F)F)C2)CC1.
What is the InChIKey of 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl chloride?
The InChIKey is WATDOQZMPOYJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2F3N2O/c18-13-1-2-14(17(20,21)22)12(9-13)10-23-6-3-16(11-23)4-7-24(8-5-16)15(19)25/h1-2,9H,3-8,10-11H2.
What are the key properties of 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl chloride?
2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl chloride has a molecular weight of 395.25 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-8-carbonyl chloride is sourced from PubChem (CID 135321092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).