3-imino-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one

C13H9F6NO — CID 57149354

IUPAC3-imino-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILES[H]/N=C1\CC(C(F)(F)F)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F6NO/c14-12(15,16)7-3-1-2-6(4-7)10-9(20)5-8(11(10)21)13(17,18)19/h1-4,8,10,20H,5H2/b20-9+
InChIKeyLAKYIZMCBQFCTE-AWQFTUOYSA-N
MW309.21 g/mol
LogP3.96
Rot. Bonds1

About 3-imino-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one

3-imino-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one (PubChem CID 57149354) has the molecular formula C13H9F6NO and a molecular weight of 309.21 g/mol. Its IUPAC name is 3-imino-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one.

Molecular Properties

Compound Name3-imino-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
PubChem CID57149354
Molecular FormulaC13H9F6NO
Molecular Weight309.21 g/mol
Exact Mass309.06
IUPAC Name3-imino-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILES[H]/N=C1\CC(C(F)(F)F)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H9F6NO/c14-12(15,16)7-3-1-2-6(4-7)10-9(20)5-8(11(10)21)13(17,18)19/h1-4,8,10,20H,5H2/b20-9+
InChIKeyLAKYIZMCBQFCTE-AWQFTUOYSA-N
XLogP3.96
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The IUPAC name of 3-imino-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one (CID 57149354) is 3-imino-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one.
What is the SMILES notation for 3-imino-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The canonical SMILES for 3-imino-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one is [H]/N=C1\CC(C(F)(F)F)C(=O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-imino-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The InChIKey is LAKYIZMCBQFCTE-AWQFTUOYSA-N. The full InChI is InChI=1S/C13H9F6NO/c14-12(15,16)7-3-1-2-6(4-7)10-9(20)5-8(11(10)21)13(17,18)19/h1-4,8,10,20H,5H2/b20-9+.
What are the key properties of 3-imino-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one?
3-imino-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one has a molecular weight of 309.21 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-5-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]cyclopentan-1-one is sourced from PubChem (CID 57149354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).