1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene

C12H15BrClF — CID 114862007

IUPAC1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene
SMILESCC(C)C(CBr)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H15BrClF/c1-8(2)10(7-13)5-9-3-4-11(14)6-12(9)15/h3-4,6,8,10H,5,7H2,1-2H3
InChIKeyRUCSRSICQVVINA-UHFFFAOYSA-N
MW293.61 g/mol
LogP4.69
Rot. Bonds4

About 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene

1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene (PubChem CID 114862007) has the molecular formula C12H15BrClF and a molecular weight of 293.61 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene
PubChem CID114862007
Molecular FormulaC12H15BrClF
Molecular Weight293.61 g/mol
Exact Mass292.00
IUPAC Name1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene
SMILESCC(C)C(CBr)Cc1ccc(Cl)cc1F
InChIInChI=1S/C12H15BrClF/c1-8(2)10(7-13)5-9-3-4-11(14)6-12(9)15/h3-4,6,8,10H,5,7H2,1-2H3
InChIKeyRUCSRSICQVVINA-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.61
LogP ≤ 54.69
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-[3-bromo-2-(4-chlorophenyl)propyl]-4-chloro-2-fluorobenzene
CID 114862057
1-(4-chloro-2-fluorophenyl)butan-2-ol
CID 114852176
2-[(2,4-dichlorophenyl)methyl]-3-methylbutan-1-ol
CID 66059189
1-(4-chloro-2-fluorophenyl)-3-propan-2-ylsulfanylpropan-2-ol
CID 114854652
1-(4-bromo-5-methylhexyl)-4-chloro-2-fluorobenzene
CID 114860163
2-(4-chloro-2-fluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanol
CID 114854696
4-(4-chloro-2-fluorophenyl)-N-ethyl-3-methylbutan-1-amine
CID 114862631
1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene
CID 66041241
1-(4-bromo-2,6-difluorophenyl)-2-(4-chloro-2-fluorophenyl)ethanamine
CID 105055587
2-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-3-methylbutan-1-amine
CID 55082719
2-(4-chloro-2-fluorophenyl)-N-ethyl-1-phenylethanamine
CID 114855283
1-(5-bromo-2-fluorophenyl)-2-(4-chloro-2-fluorophenyl)ethanamine
CID 114894465

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene (CID 114862007) is 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene is CC(C)C(CBr)Cc1ccc(Cl)cc1F.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene?
The InChIKey is RUCSRSICQVVINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClF/c1-8(2)10(7-13)5-9-3-4-11(14)6-12(9)15/h3-4,6,8,10H,5,7H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene?
1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene has a molecular weight of 293.61 g/mol, XLogP of 4.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene is sourced from PubChem (CID 114862007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).