1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene

C12H15BrF2 — CID 130816961

IUPAC1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(C)CC(C)Br)c(F)cc1F
InChIInChI=1S/C12H15BrF2/c1-7(4-9(3)13)10-5-8(2)11(14)6-12(10)15/h5-7,9H,4H2,1-3H3
InChIKeyOGVBGYJQUHXMGN-UHFFFAOYSA-N
MW277.15 g/mol
LogP4.55
Rot. Bonds3

About 1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene

1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene (PubChem CID 130816961) has the molecular formula C12H15BrF2 and a molecular weight of 277.15 g/mol. Its IUPAC name is 1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene.

Molecular Properties

Compound Name1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene
PubChem CID130816961
Molecular FormulaC12H15BrF2
Molecular Weight277.15 g/mol
Exact Mass276.03
IUPAC Name1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene
SMILESCc1cc(C(C)CC(C)Br)c(F)cc1F
InChIInChI=1S/C12H15BrF2/c1-7(4-9(3)13)10-5-8(2)11(14)6-12(10)15/h5-7,9H,4H2,1-3H3
InChIKeyOGVBGYJQUHXMGN-UHFFFAOYSA-N
XLogP4.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene?
The IUPAC name of 1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene (CID 130816961) is 1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene.
What is the SMILES notation for 1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene?
The canonical SMILES for 1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene is Cc1cc(C(C)CC(C)Br)c(F)cc1F.
What is the InChIKey of 1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene?
The InChIKey is OGVBGYJQUHXMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2/c1-7(4-9(3)13)10-5-8(2)11(14)6-12(10)15/h5-7,9H,4H2,1-3H3.
What are the key properties of 1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene?
1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene has a molecular weight of 277.15 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromopentan-2-yl)-2,4-difluoro-5-methylbenzene is sourced from PubChem (CID 130816961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).