4-[(E)-3-chlorobut-1-enyl]-2-fluoro-1-methoxybenzene

C11H12ClFO — CID 130539005

IUPAC4-[(E)-3-chlorobut-1-enyl]-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(/C=C/C(C)Cl)cc1F
InChIInChI=1S/C11H12ClFO/c1-8(12)3-4-9-5-6-11(14-2)10(13)7-9/h3-8H,1-2H3/b4-3+
InChIKeyISLYVBBPPJOKQC-ONEGZZNKSA-N
MW214.67 g/mol
LogP3.47
Rot. Bonds3

About 4-[(E)-3-chlorobut-1-enyl]-2-fluoro-1-methoxybenzene

4-[(E)-3-chlorobut-1-enyl]-2-fluoro-1-methoxybenzene (PubChem CID 130539005) has the molecular formula C11H12ClFO and a molecular weight of 214.67 g/mol. Its IUPAC name is 4-[(E)-3-chlorobut-1-enyl]-2-fluoro-1-methoxybenzene.

Molecular Properties

Compound Name4-[(E)-3-chlorobut-1-enyl]-2-fluoro-1-methoxybenzene
PubChem CID130539005
Molecular FormulaC11H12ClFO
Molecular Weight214.67 g/mol
Exact Mass214.06
IUPAC Name4-[(E)-3-chlorobut-1-enyl]-2-fluoro-1-methoxybenzene
SMILESCOc1ccc(/C=C/C(C)Cl)cc1F
InChIInChI=1S/C11H12ClFO/c1-8(12)3-4-9-5-6-11(14-2)10(13)7-9/h3-8H,1-2H3/b4-3+
InChIKeyISLYVBBPPJOKQC-ONEGZZNKSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.67
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[(E)-3-(3-fluoro-4-methoxyphenyl)but-1-enyl]-1-methoxybenzene
CID 134849613
2-fluoro-1-methoxy-4-[(Z)-prop-1-enyl]benzene
CID 89214700
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
4-(3-chloro-2-methylprop-1-enyl)-2-fluoro-1-methoxybenzene
CID 79323277
4-(dichloromethyl)-2-fluoro-1-methoxybenzene
CID 150361147
N-butan-2-yl-3-(3-fluoro-4-methoxyphenyl)-N-methylprop-2-enamide
CID 103597846
N-[(3-fluoro-4-methoxyphenyl)methylidene]hydroxylamine
CID 74061800
(E)-3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxypropyl)-N-propan-2-ylprop-2-enamide
CID 61039442
(Z)-3-(3-fluoro-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 75360951
3-(3-fluoro-4-methoxyphenyl)-N-(3-hydroxy-2-methylpropyl)prop-2-enamide
CID 77055695
2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene
CID 20771904
4-[(E)-2-[4-[5,6-difluoro-4-(4-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]ethenyl]-2-fluoro-1-methoxybenzene
CID 143909082

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-chlorobut-1-enyl]-2-fluoro-1-methoxybenzene?
The IUPAC name of 4-[(E)-3-chlorobut-1-enyl]-2-fluoro-1-methoxybenzene (CID 130539005) is 4-[(E)-3-chlorobut-1-enyl]-2-fluoro-1-methoxybenzene.
What is the SMILES notation for 4-[(E)-3-chlorobut-1-enyl]-2-fluoro-1-methoxybenzene?
The canonical SMILES for 4-[(E)-3-chlorobut-1-enyl]-2-fluoro-1-methoxybenzene is COc1ccc(/C=C/C(C)Cl)cc1F.
What is the InChIKey of 4-[(E)-3-chlorobut-1-enyl]-2-fluoro-1-methoxybenzene?
The InChIKey is ISLYVBBPPJOKQC-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H12ClFO/c1-8(12)3-4-9-5-6-11(14-2)10(13)7-9/h3-8H,1-2H3/b4-3+.
What are the key properties of 4-[(E)-3-chlorobut-1-enyl]-2-fluoro-1-methoxybenzene?
4-[(E)-3-chlorobut-1-enyl]-2-fluoro-1-methoxybenzene has a molecular weight of 214.67 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-chlorobut-1-enyl]-2-fluoro-1-methoxybenzene is sourced from PubChem (CID 130539005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).