methyl 2-[[4-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate

C16H16F3NO3 — CID 56986426

IUPACmethyl 2-[[4-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate
SMILESCOC(=O)C/N=C1\CC(C)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3NO3/c1-9-6-12(20-8-13(21)23-2)14(15(9)22)10-4-3-5-11(7-10)16(17,18)19/h3-5,7,9,14H,6,8H2,1-2H3/b20-12+
InChIKeyIFBSBVIGPRYHHN-UDWIEESQSA-N
MW327.30 g/mol
LogP3.01
Rot. Bonds3

About methyl 2-[[4-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate

methyl 2-[[4-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate (PubChem CID 56986426) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is methyl 2-[[4-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate
PubChem CID56986426
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Namemethyl 2-[[4-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate
SMILESCOC(=O)C/N=C1\CC(C)C(=O)C1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3NO3/c1-9-6-12(20-8-13(21)23-2)14(15(9)22)10-4-3-5-11(7-10)16(17,18)19/h3-5,7,9,14H,6,8H2,1-2H3/b20-12+
InChIKeyIFBSBVIGPRYHHN-UDWIEESQSA-N
XLogP3.01
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-[[4-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate?
The IUPAC name of methyl 2-[[4-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate (CID 56986426) is methyl 2-[[4-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate.
What is the SMILES notation for methyl 2-[[4-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate?
The canonical SMILES for methyl 2-[[4-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate is COC(=O)C/N=C1\CC(C)C(=O)C1c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[[4-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate?
The InChIKey is IFBSBVIGPRYHHN-UDWIEESQSA-N. The full InChI is InChI=1S/C16H16F3NO3/c1-9-6-12(20-8-13(21)23-2)14(15(9)22)10-4-3-5-11(7-10)16(17,18)19/h3-5,7,9,14H,6,8H2,1-2H3/b20-12+.
What are the key properties of methyl 2-[[4-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate?
methyl 2-[[4-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate has a molecular weight of 327.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]cyclopentylidene]amino]acetate is sourced from PubChem (CID 56986426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).