2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene

C13H17BrF2 — CID 114934926

IUPAC2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene
SMILESCC(C)CC(CBr)Cc1c(F)cccc1F
InChIInChI=1S/C13H17BrF2/c1-9(2)6-10(8-14)7-11-12(15)4-3-5-13(11)16/h3-5,9-10H,6-8H2,1-2H3
InChIKeyXKZRCCCCBDCPPS-UHFFFAOYSA-N
MW291.18 g/mol
LogP4.56
Rot. Bonds5

About 2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene

2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene (PubChem CID 114934926) has the molecular formula C13H17BrF2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene
PubChem CID114934926
Molecular FormulaC13H17BrF2
Molecular Weight291.18 g/mol
Exact Mass290.05
IUPAC Name2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene
SMILESCC(C)CC(CBr)Cc1c(F)cccc1F
InChIInChI=1S/C13H17BrF2/c1-9(2)6-10(8-14)7-11-12(15)4-3-5-13(11)16/h3-5,9-10H,6-8H2,1-2H3
InChIKeyXKZRCCCCBDCPPS-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene?
The IUPAC name of 2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene (CID 114934926) is 2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene is CC(C)CC(CBr)Cc1c(F)cccc1F.
What is the InChIKey of 2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene?
The InChIKey is XKZRCCCCBDCPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2/c1-9(2)6-10(8-14)7-11-12(15)4-3-5-13(11)16/h3-5,9-10H,6-8H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene?
2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene has a molecular weight of 291.18 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene is sourced from PubChem (CID 114934926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).