fluorobenzene;prop-2-enoyl chloride

C9H8ClFO — CID 159760934

IUPACfluorobenzene;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.Fc1ccccc1
InChIInChI=1S/C6H5F.C3H3ClO/c7-6-4-2-1-3-5-6;1-2-3(4)5/h1-5H;2H,1H2
InChIKeyNEWFIEUNJQZHMM-UHFFFAOYSA-N
MW186.61 g/mol
LogP2.76
Rot. Bonds1

About fluorobenzene;prop-2-enoyl chloride

fluorobenzene;prop-2-enoyl chloride (PubChem CID 159760934) has the molecular formula C9H8ClFO and a molecular weight of 186.61 g/mol. Its IUPAC name is fluorobenzene;prop-2-enoyl chloride.

Molecular Properties

Compound Namefluorobenzene;prop-2-enoyl chloride
PubChem CID159760934
Molecular FormulaC9H8ClFO
Molecular Weight186.61 g/mol
Exact Mass186.02
IUPAC Namefluorobenzene;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.Fc1ccccc1
InChIInChI=1S/C6H5F.C3H3ClO/c7-6-4-2-1-3-5-6;1-2-3(4)5/h1-5H;2H,1H2
InChIKeyNEWFIEUNJQZHMM-UHFFFAOYSA-N
XLogP2.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.61
LogP ≤ 52.76
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

benzaldehyde;prop-2-enoyl chloride
CID 21322755
fluorobenzene;propanoyl chloride
CID 161139565
fluorobenzene;prop-1-ene
CID 18357463
fluoro(1,2,3,4,5,6-13C6)cyclohexatriene
CID 76973692
prop-2-enoyl chloride
CID 23168843
fluorobenzene fluoride
CID 139243602
fluorobenzene;nickel
CID 175250202
cobalt;fluorobenzene
CID 139244086
2-methylidene-5-phenylpent-4-enoic acid;prop-2-enoyl chloride
CID 88777701
chlorobenzene;fluorobenzene
CID 19024180
fluorobenzene;4-oxobutanoic acid
CID 88636565
benzene;phenol;prop-2-enoic acid
CID 174875932

Frequently Asked Questions

What is the IUPAC name of fluorobenzene;prop-2-enoyl chloride?
The IUPAC name of fluorobenzene;prop-2-enoyl chloride (CID 159760934) is fluorobenzene;prop-2-enoyl chloride.
What is the SMILES notation for fluorobenzene;prop-2-enoyl chloride?
The canonical SMILES for fluorobenzene;prop-2-enoyl chloride is C=CC(=O)Cl.Fc1ccccc1.
What is the InChIKey of fluorobenzene;prop-2-enoyl chloride?
The InChIKey is NEWFIEUNJQZHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F.C3H3ClO/c7-6-4-2-1-3-5-6;1-2-3(4)5/h1-5H;2H,1H2.
What are the key properties of fluorobenzene;prop-2-enoyl chloride?
fluorobenzene;prop-2-enoyl chloride has a molecular weight of 186.61 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for fluorobenzene;prop-2-enoyl chloride is sourced from PubChem (CID 159760934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).