2-[3-(difluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one

C19H17F2NO — CID 57166621

IUPAC2-[3-(difluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one
SMILESC/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C(F)F)c1
InChIInChI=1S/C19H17F2NO/c1-22-16-11-15(12-6-3-2-4-7-12)18(23)17(16)13-8-5-9-14(10-13)19(20)21/h2-10,15,17,19H,11H2,1H3/b22-16+
InChIKeyIABISXXZZVDKOX-CJLVFECKSA-N
MW313.35 g/mol
LogP4.54
Rot. Bonds3

About 2-[3-(difluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one

2-[3-(difluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one (PubChem CID 57166621) has the molecular formula C19H17F2NO and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one.

Molecular Properties

Compound Name2-[3-(difluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one
PubChem CID57166621
Molecular FormulaC19H17F2NO
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-[3-(difluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one
SMILESC/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C(F)F)c1
InChIInChI=1S/C19H17F2NO/c1-22-16-11-15(12-6-3-2-4-7-12)18(23)17(16)13-8-5-9-14(10-13)19(20)21/h2-10,15,17,19H,11H2,1H3/b22-16+
InChIKeyIABISXXZZVDKOX-CJLVFECKSA-N
XLogP4.54
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.54
H-Bond Donors ≤ 50
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 2-[3-(difluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one?
The IUPAC name of 2-[3-(difluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one (CID 57166621) is 2-[3-(difluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one.
What is the SMILES notation for 2-[3-(difluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one?
The canonical SMILES for 2-[3-(difluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one is C/N=C1\CC(c2ccccc2)C(=O)C1c1cccc(C(F)F)c1.
What is the InChIKey of 2-[3-(difluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one?
The InChIKey is IABISXXZZVDKOX-CJLVFECKSA-N. The full InChI is InChI=1S/C19H17F2NO/c1-22-16-11-15(12-6-3-2-4-7-12)18(23)17(16)13-8-5-9-14(10-13)19(20)21/h2-10,15,17,19H,11H2,1H3/b22-16+.
What are the key properties of 2-[3-(difluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one?
2-[3-(difluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one has a molecular weight of 313.35 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)phenyl]-3-methylimino-5-phenylcyclopentan-1-one is sourced from PubChem (CID 57166621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).