2-(6-fluoro-3,3-dimethyl-2H-inden-1-ylidene)acetyl chloride

C13H12ClFO — CID 57269691

IUPAC2-(6-fluoro-3,3-dimethyl-2H-inden-1-ylidene)acetyl chloride
SMILESCC1(C)CC(=CC(=O)Cl)c2cc(F)ccc21
InChIInChI=1S/C13H12ClFO/c1-13(2)7-8(5-12(14)16)10-6-9(15)3-4-11(10)13/h3-6H,7H2,1-2H3
InChIKeyZYOPWXIOFBNDTO-UHFFFAOYSA-N
MW238.69 g/mol
LogP3.66
Rot. Bonds1

About 2-(6-fluoro-3,3-dimethyl-2H-inden-1-ylidene)acetyl chloride

2-(6-fluoro-3,3-dimethyl-2H-inden-1-ylidene)acetyl chloride (PubChem CID 57269691) has the molecular formula C13H12ClFO and a molecular weight of 238.69 g/mol. Its IUPAC name is 2-(6-fluoro-3,3-dimethyl-2H-inden-1-ylidene)acetyl chloride.

Molecular Properties

Compound Name2-(6-fluoro-3,3-dimethyl-2H-inden-1-ylidene)acetyl chloride
PubChem CID57269691
Molecular FormulaC13H12ClFO
Molecular Weight238.69 g/mol
Exact Mass238.06
IUPAC Name2-(6-fluoro-3,3-dimethyl-2H-inden-1-ylidene)acetyl chloride
SMILESCC1(C)CC(=CC(=O)Cl)c2cc(F)ccc21
InChIInChI=1S/C13H12ClFO/c1-13(2)7-8(5-12(14)16)10-6-9(15)3-4-11(10)13/h3-6H,7H2,1-2H3
InChIKeyZYOPWXIOFBNDTO-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(7-fluoro-2,2-dimethyl-3H-chromen-4-ylidene)acetamide
CID 67840484
2-(5-fluoro-1-methyl-3-oxo-2H-inden-1-yl)acetic acid
CID 10822899
(2E)-2-(4-chloro-6-fluoro-2,3-dihydroinden-1-ylidene)acetyl chloride
CID 11107593
(2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid
CID 84634049
(2E)-2-(6-fluorospiro[3H-chromene-2,1'-cyclopentane]-4-ylidene)acetic acid
CID 82090740
1-cycloheptyl-2-(7-fluoro-3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)ethanone
CID 69214401
(2Z)-2-(7-fluoro-3,4-dihydro-2H-naphthalen-1-ylidene)-N,N-dimethylacetamide
CID 70261136
(2E)-2-(7-tert-butyl-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid
CID 84641775
2-(6-fluoro-2-methyl-3H-inden-1-yl)acetyl chloride
CID 12051709
(2E)-N-ethyl-2-(6-fluoro-2,3-dihydroinden-1-ylidene)-N-methylacetamide
CID 10857351
(1Z)-1-(5-fluoro-2,3-dihydroinden-1-ylidene)propan-2-one
CID 116532637
1-[1-(2,4-difluorophenyl)cyclopropyl]ethanone
CID 83685876

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-3,3-dimethyl-2H-inden-1-ylidene)acetyl chloride?
The IUPAC name of 2-(6-fluoro-3,3-dimethyl-2H-inden-1-ylidene)acetyl chloride (CID 57269691) is 2-(6-fluoro-3,3-dimethyl-2H-inden-1-ylidene)acetyl chloride.
What is the SMILES notation for 2-(6-fluoro-3,3-dimethyl-2H-inden-1-ylidene)acetyl chloride?
The canonical SMILES for 2-(6-fluoro-3,3-dimethyl-2H-inden-1-ylidene)acetyl chloride is CC1(C)CC(=CC(=O)Cl)c2cc(F)ccc21.
What is the InChIKey of 2-(6-fluoro-3,3-dimethyl-2H-inden-1-ylidene)acetyl chloride?
The InChIKey is ZYOPWXIOFBNDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFO/c1-13(2)7-8(5-12(14)16)10-6-9(15)3-4-11(10)13/h3-6H,7H2,1-2H3.
What are the key properties of 2-(6-fluoro-3,3-dimethyl-2H-inden-1-ylidene)acetyl chloride?
2-(6-fluoro-3,3-dimethyl-2H-inden-1-ylidene)acetyl chloride has a molecular weight of 238.69 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-3,3-dimethyl-2H-inden-1-ylidene)acetyl chloride is sourced from PubChem (CID 57269691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).