2-[(1E)-2-chlorobuta-1,3-dienyl]-5-fluoro-3-methyl-1-benzofuran

C13H10ClFO — CID 167223021

IUPAC2-[(1E)-2-chlorobuta-1,3-dienyl]-5-fluoro-3-methyl-1-benzofuran
SMILESC=C/C(Cl)=C\c1oc2ccc(F)cc2c1C
InChIInChI=1S/C13H10ClFO/c1-3-9(14)6-13-8(2)11-7-10(15)4-5-12(11)16-13/h3-7H,1H2,2H3/b9-6+
InChIKeyLARMYZHFDYFFOU-RMKNXTFCSA-N
MW236.67 g/mol
LogP4.65
Rot. Bonds2

About 2-[(1E)-2-chlorobuta-1,3-dienyl]-5-fluoro-3-methyl-1-benzofuran

2-[(1E)-2-chlorobuta-1,3-dienyl]-5-fluoro-3-methyl-1-benzofuran (PubChem CID 167223021) has the molecular formula C13H10ClFO and a molecular weight of 236.67 g/mol. Its IUPAC name is 2-[(1E)-2-chlorobuta-1,3-dienyl]-5-fluoro-3-methyl-1-benzofuran.

Molecular Properties

Compound Name2-[(1E)-2-chlorobuta-1,3-dienyl]-5-fluoro-3-methyl-1-benzofuran
PubChem CID167223021
Molecular FormulaC13H10ClFO
Molecular Weight236.67 g/mol
Exact Mass236.04
IUPAC Name2-[(1E)-2-chlorobuta-1,3-dienyl]-5-fluoro-3-methyl-1-benzofuran
SMILESC=C/C(Cl)=C\c1oc2ccc(F)cc2c1C
InChIInChI=1S/C13H10ClFO/c1-3-9(14)6-13-8(2)11-7-10(15)4-5-12(11)16-13/h3-7H,1H2,2H3/b9-6+
InChIKeyLARMYZHFDYFFOU-RMKNXTFCSA-N
XLogP4.65
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.67
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-ethenyl-6-fluoro-4-methylchromen-2-one
CID 24787267
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)but-3-en-1-ol
CID 105081653
2-[(1Z)-buta-1,3-dienyl]-3,5-dimethyl-1-benzofuran
CID 138612128
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-one
CID 105112935
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylprop-2-en-1-ol
CID 105110464
2-(1-chloro-2-methylpropyl)-5-fluoro-3-methyl-1-benzofuran
CID 66778604
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine
CID 110980417
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4,4-dimethylpentan-1-one
CID 105093299
(2,5-difluorophenyl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 112723135
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-4-methylpent-4-en-1-ol
CID 105127366
(2,5-dichlorophenyl)-(5-fluoro-3-methyl-1-benzofuran-2-yl)methanone
CID 78907025
1-(5-fluoro-3-methyl-1-benzofuran-2-yl)pent-3-yn-1-ol
CID 105082433

Frequently Asked Questions

What is the IUPAC name of 2-[(1E)-2-chlorobuta-1,3-dienyl]-5-fluoro-3-methyl-1-benzofuran?
The IUPAC name of 2-[(1E)-2-chlorobuta-1,3-dienyl]-5-fluoro-3-methyl-1-benzofuran (CID 167223021) is 2-[(1E)-2-chlorobuta-1,3-dienyl]-5-fluoro-3-methyl-1-benzofuran.
What is the SMILES notation for 2-[(1E)-2-chlorobuta-1,3-dienyl]-5-fluoro-3-methyl-1-benzofuran?
The canonical SMILES for 2-[(1E)-2-chlorobuta-1,3-dienyl]-5-fluoro-3-methyl-1-benzofuran is C=C/C(Cl)=C\c1oc2ccc(F)cc2c1C.
What is the InChIKey of 2-[(1E)-2-chlorobuta-1,3-dienyl]-5-fluoro-3-methyl-1-benzofuran?
The InChIKey is LARMYZHFDYFFOU-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H10ClFO/c1-3-9(14)6-13-8(2)11-7-10(15)4-5-12(11)16-13/h3-7H,1H2,2H3/b9-6+.
What are the key properties of 2-[(1E)-2-chlorobuta-1,3-dienyl]-5-fluoro-3-methyl-1-benzofuran?
2-[(1E)-2-chlorobuta-1,3-dienyl]-5-fluoro-3-methyl-1-benzofuran has a molecular weight of 236.67 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E)-2-chlorobuta-1,3-dienyl]-5-fluoro-3-methyl-1-benzofuran is sourced from PubChem (CID 167223021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).