1-bromo-4-but-2-enyl-2,3-difluorobenzene

C10H9BrF2 — CID 175075918

IUPAC1-bromo-4-but-2-enyl-2,3-difluorobenzene
SMILESCC=CCc1ccc(Br)c(F)c1F
InChIInChI=1S/C10H9BrF2/c1-2-3-4-7-5-6-8(11)10(13)9(7)12/h2-3,5-6H,4H2,1H3
InChIKeyDNBSSNOPFGJOBY-UHFFFAOYSA-N
MW247.08 g/mol
LogP3.85
Rot. Bonds2

About 1-bromo-4-but-2-enyl-2,3-difluorobenzene

1-bromo-4-but-2-enyl-2,3-difluorobenzene (PubChem CID 175075918) has the molecular formula C10H9BrF2 and a molecular weight of 247.08 g/mol. Its IUPAC name is 1-bromo-4-but-2-enyl-2,3-difluorobenzene.

Molecular Properties

Compound Name1-bromo-4-but-2-enyl-2,3-difluorobenzene
PubChem CID175075918
Molecular FormulaC10H9BrF2
Molecular Weight247.08 g/mol
Exact Mass245.99
IUPAC Name1-bromo-4-but-2-enyl-2,3-difluorobenzene
SMILESCC=CCc1ccc(Br)c(F)c1F
InChIInChI=1S/C10H9BrF2/c1-2-3-4-7-5-6-8(11)10(13)9(7)12/h2-3,5-6H,4H2,1H3
InChIKeyDNBSSNOPFGJOBY-UHFFFAOYSA-N
XLogP3.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-but-2-enyl]-2,3-difluoro-4-methylbenzene
CID 89273805
(4-bromo-2,3-difluorophenyl)methanamine
CID 66820102
1,3-dibromo-2-fluoro-4-(fluoromethyl)benzene
CID 118824651
2-(4-bromo-2,3-difluorophenyl)propan-2-amine
CID 117378217
1-but-2-enyl-4-[4-(4,4-difluorocyclohexyl)phenyl]-2,3-difluorobenzene
CID 57063698
(2-amino-4-bromo-3-fluorophenyl)methanol
CID 150043826
1-[(E)-but-2-enyl]-4-fluorobenzene
CID 13240703
1-bromo-2,3-difluoro-4-(phenoxymethyl)benzene
CID 67434406
2-bromo-N-[(E)-but-2-enyl]-5-fluoroaniline
CID 107899369
3-bromo-6-(bromomethyl)-2-fluorophenol
CID 130820580
ethyl 3-bromo-6-(chloromethyl)-2-fluorobenzoate
CID 166074309
(E)-N-[(2-bromo-5-fluorophenyl)methyl]pent-3-en-1-amine
CID 115777551

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-but-2-enyl-2,3-difluorobenzene?
The IUPAC name of 1-bromo-4-but-2-enyl-2,3-difluorobenzene (CID 175075918) is 1-bromo-4-but-2-enyl-2,3-difluorobenzene.
What is the SMILES notation for 1-bromo-4-but-2-enyl-2,3-difluorobenzene?
The canonical SMILES for 1-bromo-4-but-2-enyl-2,3-difluorobenzene is CC=CCc1ccc(Br)c(F)c1F.
What is the InChIKey of 1-bromo-4-but-2-enyl-2,3-difluorobenzene?
The InChIKey is DNBSSNOPFGJOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2/c1-2-3-4-7-5-6-8(11)10(13)9(7)12/h2-3,5-6H,4H2,1H3.
What are the key properties of 1-bromo-4-but-2-enyl-2,3-difluorobenzene?
1-bromo-4-but-2-enyl-2,3-difluorobenzene has a molecular weight of 247.08 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-but-2-enyl-2,3-difluorobenzene is sourced from PubChem (CID 175075918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).