1-[1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butane-1,3-dione

C16H16F3NO2 — CID 91231955

IUPAC1-[1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CC2CC2(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H16F3NO2/c1-10(21)6-14(22)20-8-13-7-15(13,9-20)11-2-4-12(5-3-11)16(17,18)19/h2-5,13H,6-9H2,1H3
InChIKeyUDOAXMCTYTXBCJ-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.78
Rot. Bonds3

About 1-[1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butane-1,3-dione

1-[1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butane-1,3-dione (PubChem CID 91231955) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1-[1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butane-1,3-dione
PubChem CID91231955
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Name1-[1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butane-1,3-dione
SMILESCC(=O)CC(=O)N1CC2CC2(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H16F3NO2/c1-10(21)6-14(22)20-8-13-7-15(13,9-20)11-2-4-12(5-3-11)16(17,18)19/h2-5,13H,6-9H2,1H3
InChIKeyUDOAXMCTYTXBCJ-UHFFFAOYSA-N
XLogP2.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butane-1,3-dione?
The IUPAC name of 1-[1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butane-1,3-dione (CID 91231955) is 1-[1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butane-1,3-dione.
What is the SMILES notation for 1-[1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butane-1,3-dione?
The canonical SMILES for 1-[1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butane-1,3-dione is CC(=O)CC(=O)N1CC2CC2(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-[1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butane-1,3-dione?
The InChIKey is UDOAXMCTYTXBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3NO2/c1-10(21)6-14(22)20-8-13-7-15(13,9-20)11-2-4-12(5-3-11)16(17,18)19/h2-5,13H,6-9H2,1H3.
What are the key properties of 1-[1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butane-1,3-dione?
1-[1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butane-1,3-dione has a molecular weight of 311.30 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]butane-1,3-dione is sourced from PubChem (CID 91231955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).