4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene

C12H13BrClF — CID 81157319

IUPAC4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene
SMILESCC(C)/C(=C/c1ccc(F)c(Cl)c1)CBr
InChIInChI=1S/C12H13BrClF/c1-8(2)10(7-13)5-9-3-4-12(15)11(14)6-9/h3-6,8H,7H2,1-2H3/b10-5+
InChIKeyOGSPDJBECBDKLY-BJMVGYQFSA-N
MW291.59 g/mol
LogP4.91
Rot. Bonds3

About 4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene

4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene (PubChem CID 81157319) has the molecular formula C12H13BrClF and a molecular weight of 291.59 g/mol. Its IUPAC name is 4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene.

Molecular Properties

Compound Name4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene
PubChem CID81157319
Molecular FormulaC12H13BrClF
Molecular Weight291.59 g/mol
Exact Mass289.99
IUPAC Name4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene
SMILESCC(C)/C(=C/c1ccc(F)c(Cl)c1)CBr
InChIInChI=1S/C12H13BrClF/c1-8(2)10(7-13)5-9-3-4-12(15)11(14)6-9/h3-6,8H,7H2,1-2H3/b10-5+
InChIKeyOGSPDJBECBDKLY-BJMVGYQFSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.59
LogP ≤ 54.91
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

1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene
CID 79322960
(E)-4-(3-chloro-4-fluorophenyl)-3-methylbut-3-en-2-one
CID 103090853
2-chloro-1-fluoro-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 81165656
2-chloro-1-fluoro-4-[(E)-3-methylbut-1-enyl]benzene
CID 20771904
4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene
CID 79323633
2-[(4-chlorophenyl)methylidene]-3-methylbutan-1-ol
CID 68707841
(E)-4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-2-amine
CID 103092177
(2E)-2-[(3-chloro-4-fluorophenyl)methylidene]-N-ethylbutan-1-amine
CID 81155944
4-(4-bromobut-1-enyl)-2-chloro-1-fluorobenzene
CID 170497026
2-chloro-1-fluoro-4-[(E)-3-propylhex-1-enyl]benzene
CID 134441887
3-(bromomethyl)-4-fluorobenzaldehyde;ethane
CID 145351644
1-bromo-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 131189515

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene?
The IUPAC name of 4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene (CID 81157319) is 4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene.
What is the SMILES notation for 4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene?
The canonical SMILES for 4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene is CC(C)/C(=C/c1ccc(F)c(Cl)c1)CBr.
What is the InChIKey of 4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene?
The InChIKey is OGSPDJBECBDKLY-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H13BrClF/c1-8(2)10(7-13)5-9-3-4-12(15)11(14)6-9/h3-6,8H,7H2,1-2H3/b10-5+.
What are the key properties of 4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene?
4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene has a molecular weight of 291.59 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene is sourced from PubChem (CID 81157319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).