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

C13H17BrF2 — CID 66050500

IUPAC2-[2-(bromomethyl)-4-methylpentyl]-1,4-difluorobenzene
SMILESCC(C)CC(CBr)Cc1cc(F)ccc1F
InChIInChI=1S/C13H17BrF2/c1-9(2)5-10(8-14)6-11-7-12(15)3-4-13(11)16/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyGTQWPMBVCUAELW-UHFFFAOYSA-N
MW291.18 g/mol
LogP4.56
Rot. Bonds5

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

2-[2-(bromomethyl)-4-methylpentyl]-1,4-difluorobenzene (PubChem CID 66050500) has the molecular formula C13H17BrF2 and a molecular weight of 291.18 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-4-methylpentyl]-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-4-methylpentyl]-1,4-difluorobenzene
PubChem CID66050500
Molecular FormulaC13H17BrF2
Molecular Weight291.18 g/mol
Exact Mass290.05
IUPAC Name2-[2-(bromomethyl)-4-methylpentyl]-1,4-difluorobenzene
SMILESCC(C)CC(CBr)Cc1cc(F)ccc1F
InChIInChI=1S/C13H17BrF2/c1-9(2)5-10(8-14)6-11-7-12(15)3-4-13(11)16/h3-4,7,9-10H,5-6,8H2,1-2H3
InChIKeyGTQWPMBVCUAELW-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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Related Compounds

2-[3-bromo-2-(bromomethyl)propyl]-1,4-difluorobenzene
CID 79453351
1-[2-(bromomethyl)-4-methylpentyl]-2-chloro-4-fluorobenzene
CID 66048101
N-tert-butyl-2-[(2,5-difluorophenyl)methyl]-4-methylpentan-1-amine
CID 63497814
2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1,4-difluorobenzene
CID 66042131
2-[(5-bromo-2-fluorophenyl)methyl]-4-methylpentan-1-ol
CID 66059383
2-[2-(bromomethyl)-4-methylpentyl]-1,3-difluorobenzene
CID 114934926
(2S)-3-(2,5-difluorophenyl)-2-methylpropan-1-amine
CID 94460708
3-(2,5-difluorophenyl)-2-methylpropan-1-amine
CID 62505348
2-(3-bromo-2-methylpentyl)-1,4-difluorobenzene
CID 63560139
2-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-1-ol
CID 114349814
1-[2-(chloromethyl)-4-methylpentyl]-4-fluoro-2-methylbenzene
CID 114349869
2-(3-chloro-2-methylpentyl)-1,4-difluorobenzene
CID 63559937

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-4-methylpentyl]-1,4-difluorobenzene?
The IUPAC name of 2-[2-(bromomethyl)-4-methylpentyl]-1,4-difluorobenzene (CID 66050500) is 2-[2-(bromomethyl)-4-methylpentyl]-1,4-difluorobenzene.
What is the SMILES notation for 2-[2-(bromomethyl)-4-methylpentyl]-1,4-difluorobenzene?
The canonical SMILES for 2-[2-(bromomethyl)-4-methylpentyl]-1,4-difluorobenzene is CC(C)CC(CBr)Cc1cc(F)ccc1F.
What is the InChIKey of 2-[2-(bromomethyl)-4-methylpentyl]-1,4-difluorobenzene?
The InChIKey is GTQWPMBVCUAELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2/c1-9(2)5-10(8-14)6-11-7-12(15)3-4-13(11)16/h3-4,7,9-10H,5-6,8H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)-4-methylpentyl]-1,4-difluorobenzene?
2-[2-(bromomethyl)-4-methylpentyl]-1,4-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]-1,4-difluorobenzene is sourced from PubChem (CID 66050500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).