1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(7-isocyano-7-azabicyclo[2.2.1]heptan-2-yl)propan-2-one

C17H16ClF3N2O2 — CID 167543309

IUPAC1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(7-isocyano-7-azabicyclo[2.2.1]heptan-2-yl)propan-2-one
SMILES[C-]#[N+]N1C2CCC1C(CC(=O)COc1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C17H16ClF3N2O2/c1-22-23-11-2-5-16(23)10(6-11)7-12(24)9-25-13-3-4-15(18)14(8-13)17(19,20)21/h3-4,8,10-11,16H,2,5-7,9H2
InChIKeyZTUSGLOKGCXTJH-UHFFFAOYSA-N
MW372.77 g/mol
LogP4.38
Rot. Bonds5

About 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(7-isocyano-7-azabicyclo[2.2.1]heptan-2-yl)propan-2-one

1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(7-isocyano-7-azabicyclo[2.2.1]heptan-2-yl)propan-2-one (PubChem CID 167543309) has the molecular formula C17H16ClF3N2O2 and a molecular weight of 372.77 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(7-isocyano-7-azabicyclo[2.2.1]heptan-2-yl)propan-2-one.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(7-isocyano-7-azabicyclo[2.2.1]heptan-2-yl)propan-2-one
PubChem CID167543309
Molecular FormulaC17H16ClF3N2O2
Molecular Weight372.77 g/mol
Exact Mass372.09
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(7-isocyano-7-azabicyclo[2.2.1]heptan-2-yl)propan-2-one
SMILES[C-]#[N+]N1C2CCC1C(CC(=O)COc1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C17H16ClF3N2O2/c1-22-23-11-2-5-16(23)10(6-11)7-12(24)9-25-13-3-4-15(18)14(8-13)17(19,20)21/h3-4,8,10-11,16H,2,5-7,9H2
InChIKeyZTUSGLOKGCXTJH-UHFFFAOYSA-N
XLogP4.38
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.77
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(7-isocyano-7-azabicyclo[2.2.1]heptan-2-yl)propan-2-one?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(7-isocyano-7-azabicyclo[2.2.1]heptan-2-yl)propan-2-one (CID 167543309) is 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(7-isocyano-7-azabicyclo[2.2.1]heptan-2-yl)propan-2-one.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(7-isocyano-7-azabicyclo[2.2.1]heptan-2-yl)propan-2-one?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(7-isocyano-7-azabicyclo[2.2.1]heptan-2-yl)propan-2-one is [C-]#[N+]N1C2CCC1C(CC(=O)COc1ccc(Cl)c(C(F)(F)F)c1)C2.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(7-isocyano-7-azabicyclo[2.2.1]heptan-2-yl)propan-2-one?
The InChIKey is ZTUSGLOKGCXTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N2O2/c1-22-23-11-2-5-16(23)10(6-11)7-12(24)9-25-13-3-4-15(18)14(8-13)17(19,20)21/h3-4,8,10-11,16H,2,5-7,9H2.
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(7-isocyano-7-azabicyclo[2.2.1]heptan-2-yl)propan-2-one?
1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(7-isocyano-7-azabicyclo[2.2.1]heptan-2-yl)propan-2-one has a molecular weight of 372.77 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenoxy]-3-(7-isocyano-7-azabicyclo[2.2.1]heptan-2-yl)propan-2-one is sourced from PubChem (CID 167543309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).