2,2,2-trifluoro-N-[3-[(Z)-(7-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]acetamide

C18H12F3NO3 — CID 46677979

IUPAC2,2,2-trifluoro-N-[3-[(Z)-(7-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]acetamide
SMILESO=C1/C(=C\c2cccc(NC(=O)C(F)(F)F)c2)Cc2c(O)cccc21
InChIInChI=1S/C18H12F3NO3/c19-18(20,21)17(25)22-12-4-1-3-10(8-12)7-11-9-14-13(16(11)24)5-2-6-15(14)23/h1-8,23H,9H2,(H,22,25)/b11-7-
InChIKeyCIHHSWOOZGPORF-XFFZJAGNSA-N
MW347.29 g/mol
LogP3.72
Rot. Bonds2

About 2,2,2-trifluoro-N-[3-[(Z)-(7-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]acetamide

2,2,2-trifluoro-N-[3-[(Z)-(7-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]acetamide (PubChem CID 46677979) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-[(Z)-(7-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-[(Z)-(7-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]acetamide
PubChem CID46677979
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Name2,2,2-trifluoro-N-[3-[(Z)-(7-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]acetamide
SMILESO=C1/C(=C\c2cccc(NC(=O)C(F)(F)F)c2)Cc2c(O)cccc21
InChIInChI=1S/C18H12F3NO3/c19-18(20,21)17(25)22-12-4-1-3-10(8-12)7-11-9-14-13(16(11)24)5-2-6-15(14)23/h1-8,23H,9H2,(H,22,25)/b11-7-
InChIKeyCIHHSWOOZGPORF-XFFZJAGNSA-N
XLogP3.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-4-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
CID 99871922
(2E)-2-[(3-chloro-4-hydroxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 52771967
N-[3-[(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 17479833
(2E)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 24583137
N-(3-acetamidophenyl)-2,2,2-trifluoroacetamide
CID 895724
(2E)-2-[(2-bromophenyl)methylidene]-4-hydroxy-3H-inden-1-one
CID 99894080
N-[3-[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]phenyl]-2,2,2-trifluoroacetamide
CID 46677978
N-[3-[(Z)-[2-(2-ethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl]-2,2,2-trifluoroacetamide
CID 46697139
2,2,2-trifluoro-N-[(9E)-9-[(2-hydroxyphenyl)methylidene]fluoren-2-yl]acetamide
CID 90251358
2,2,2-trifluoro-N-[3-(2-pyrimidin-4-ylethenyl)phenyl]acetamide
CID 127264780
N-[3-[(Z)-2-amino-1-(methylamino)ethenyl]phenyl]-2,2,2-trifluoroacetamide
CID 170268995
5-hydroxy-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 54426171

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-[(Z)-(7-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-[(Z)-(7-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]acetamide (CID 46677979) is 2,2,2-trifluoro-N-[3-[(Z)-(7-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-[(Z)-(7-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-[(Z)-(7-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]acetamide is O=C1/C(=C\c2cccc(NC(=O)C(F)(F)F)c2)Cc2c(O)cccc21.
What is the InChIKey of 2,2,2-trifluoro-N-[3-[(Z)-(7-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]acetamide?
The InChIKey is CIHHSWOOZGPORF-XFFZJAGNSA-N. The full InChI is InChI=1S/C18H12F3NO3/c19-18(20,21)17(25)22-12-4-1-3-10(8-12)7-11-9-14-13(16(11)24)5-2-6-15(14)23/h1-8,23H,9H2,(H,22,25)/b11-7-.
What are the key properties of 2,2,2-trifluoro-N-[3-[(Z)-(7-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]acetamide?
2,2,2-trifluoro-N-[3-[(Z)-(7-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]acetamide has a molecular weight of 347.29 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-[(Z)-(7-hydroxy-3-oxo-1H-inden-2-ylidene)methyl]phenyl]acetamide is sourced from PubChem (CID 46677979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).