1-[(Z)-4-bromo-1-fluorobut-2-en-2-yl]-3-methylbenzene

C11H12BrF — CID 135071585

IUPAC1-[(Z)-4-bromo-1-fluorobut-2-en-2-yl]-3-methylbenzene
SMILESCc1cccc(/C(=C/CBr)CF)c1
InChIInChI=1S/C11H12BrF/c1-9-3-2-4-10(7-9)11(8-13)5-6-12/h2-5,7H,6,8H2,1H3/b11-5+
InChIKeyFJPDNWPOKGBQNJ-VZUCSPMQSA-N
MW243.12 g/mol
LogP3.74
Rot. Bonds3

About 1-[(Z)-4-bromo-1-fluorobut-2-en-2-yl]-3-methylbenzene

1-[(Z)-4-bromo-1-fluorobut-2-en-2-yl]-3-methylbenzene (PubChem CID 135071585) has the molecular formula C11H12BrF and a molecular weight of 243.12 g/mol. Its IUPAC name is 1-[(Z)-4-bromo-1-fluorobut-2-en-2-yl]-3-methylbenzene.

Molecular Properties

Compound Name1-[(Z)-4-bromo-1-fluorobut-2-en-2-yl]-3-methylbenzene
PubChem CID135071585
Molecular FormulaC11H12BrF
Molecular Weight243.12 g/mol
Exact Mass242.01
IUPAC Name1-[(Z)-4-bromo-1-fluorobut-2-en-2-yl]-3-methylbenzene
SMILESCc1cccc(/C(=C/CBr)CF)c1
InChIInChI=1S/C11H12BrF/c1-9-3-2-4-10(7-9)11(8-13)5-6-12/h2-5,7H,6,8H2,1H3/b11-5+
InChIKeyFJPDNWPOKGBQNJ-VZUCSPMQSA-N
XLogP3.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.12
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1-(5-chloropent-2-en-2-yl)-3-methylbenzene
CID 79002012
1-[(Z)-2-bromo-1-iodoethenyl]-3-methylbenzene
CID 102257865
ethane;(2E)-2-ethenyl-6-(3-methylphenyl)hepta-2,5-dienenitrile
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(Z)-4,4-dimethyl-3-(3-methylphenyl)pent-2-en-1-ol
CID 115023711
1-methyl-3-[(2E)-5-methylhexa-2,4-dien-2-yl]benzene
CID 174069312
ethane;2-(3-methylphenyl)-2-oxoacetaldehyde
CID 90798157
4-(3-methylphenyl)-2-oxohex-3-enal
CID 175131053
ethane;methanol;1,3-xylene
CID 156743127
1,2-bis(3-methylphenyl)ethene-1,2-dithiol
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bis(3-methylphenyl)methanone
CID 17848

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-4-bromo-1-fluorobut-2-en-2-yl]-3-methylbenzene?
The IUPAC name of 1-[(Z)-4-bromo-1-fluorobut-2-en-2-yl]-3-methylbenzene (CID 135071585) is 1-[(Z)-4-bromo-1-fluorobut-2-en-2-yl]-3-methylbenzene.
What is the SMILES notation for 1-[(Z)-4-bromo-1-fluorobut-2-en-2-yl]-3-methylbenzene?
The canonical SMILES for 1-[(Z)-4-bromo-1-fluorobut-2-en-2-yl]-3-methylbenzene is Cc1cccc(/C(=C/CBr)CF)c1.
What is the InChIKey of 1-[(Z)-4-bromo-1-fluorobut-2-en-2-yl]-3-methylbenzene?
The InChIKey is FJPDNWPOKGBQNJ-VZUCSPMQSA-N. The full InChI is InChI=1S/C11H12BrF/c1-9-3-2-4-10(7-9)11(8-13)5-6-12/h2-5,7H,6,8H2,1H3/b11-5+.
What are the key properties of 1-[(Z)-4-bromo-1-fluorobut-2-en-2-yl]-3-methylbenzene?
1-[(Z)-4-bromo-1-fluorobut-2-en-2-yl]-3-methylbenzene has a molecular weight of 243.12 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-4-bromo-1-fluorobut-2-en-2-yl]-3-methylbenzene is sourced from PubChem (CID 135071585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).