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

C22H22F3NO2 — CID 57288724

IUPAC5-benzyl-3-imino-2-[2-propan-2-yloxy-3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILES[H]/N=C1\CC(Cc2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1OC(C)C
InChIInChI=1S/C22H22F3NO2/c1-13(2)28-21-16(9-6-10-17(21)22(23,24)25)19-18(26)12-15(20(19)27)11-14-7-4-3-5-8-14/h3-10,13,15,19,26H,11-12H2,1-2H3/b26-18+
InChIKeyMFKVEULPPRGUAA-NLRVBDNBSA-N
MW389.42 g/mol
LogP5.43
Rot. Bonds5

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

5-benzyl-3-imino-2-[2-propan-2-yloxy-3-(trifluoromethyl)phenyl]cyclopentan-1-one (PubChem CID 57288724) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 5-benzyl-3-imino-2-[2-propan-2-yloxy-3-(trifluoromethyl)phenyl]cyclopentan-1-one.

Molecular Properties

Compound Name5-benzyl-3-imino-2-[2-propan-2-yloxy-3-(trifluoromethyl)phenyl]cyclopentan-1-one
PubChem CID57288724
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name5-benzyl-3-imino-2-[2-propan-2-yloxy-3-(trifluoromethyl)phenyl]cyclopentan-1-one
SMILES[H]/N=C1\CC(Cc2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1OC(C)C
InChIInChI=1S/C22H22F3NO2/c1-13(2)28-21-16(9-6-10-17(21)22(23,24)25)19-18(26)12-15(20(19)27)11-14-7-4-3-5-8-14/h3-10,13,15,19,26H,11-12H2,1-2H3/b26-18+
InChIKeyMFKVEULPPRGUAA-NLRVBDNBSA-N
XLogP5.43
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.42
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-benzyl-3-imino-2-[2-propan-2-yloxy-3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The IUPAC name of 5-benzyl-3-imino-2-[2-propan-2-yloxy-3-(trifluoromethyl)phenyl]cyclopentan-1-one (CID 57288724) is 5-benzyl-3-imino-2-[2-propan-2-yloxy-3-(trifluoromethyl)phenyl]cyclopentan-1-one.
What is the SMILES notation for 5-benzyl-3-imino-2-[2-propan-2-yloxy-3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The canonical SMILES for 5-benzyl-3-imino-2-[2-propan-2-yloxy-3-(trifluoromethyl)phenyl]cyclopentan-1-one is [H]/N=C1\CC(Cc2ccccc2)C(=O)C1c1cccc(C(F)(F)F)c1OC(C)C.
What is the InChIKey of 5-benzyl-3-imino-2-[2-propan-2-yloxy-3-(trifluoromethyl)phenyl]cyclopentan-1-one?
The InChIKey is MFKVEULPPRGUAA-NLRVBDNBSA-N. The full InChI is InChI=1S/C22H22F3NO2/c1-13(2)28-21-16(9-6-10-17(21)22(23,24)25)19-18(26)12-15(20(19)27)11-14-7-4-3-5-8-14/h3-10,13,15,19,26H,11-12H2,1-2H3/b26-18+.
What are the key properties of 5-benzyl-3-imino-2-[2-propan-2-yloxy-3-(trifluoromethyl)phenyl]cyclopentan-1-one?
5-benzyl-3-imino-2-[2-propan-2-yloxy-3-(trifluoromethyl)phenyl]cyclopentan-1-one has a molecular weight of 389.42 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-imino-2-[2-propan-2-yloxy-3-(trifluoromethyl)phenyl]cyclopentan-1-one is sourced from PubChem (CID 57288724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).