1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene

C13H18BrF — CID 114349908

IUPAC1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene
SMILESCc1cc(F)ccc1CC(CBr)C(C)C
InChIInChI=1S/C13H18BrF/c1-9(2)12(8-14)7-11-4-5-13(15)6-10(11)3/h4-6,9,12H,7-8H2,1-3H3
InChIKeyNRRCWCSAFJGRFJ-UHFFFAOYSA-N
MW273.19 g/mol
LogP4.34
Rot. Bonds4

About 1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene

1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene (PubChem CID 114349908) has the molecular formula C13H18BrF and a molecular weight of 273.19 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene
PubChem CID114349908
Molecular FormulaC13H18BrF
Molecular Weight273.19 g/mol
Exact Mass272.06
IUPAC Name1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene
SMILESCc1cc(F)ccc1CC(CBr)C(C)C
InChIInChI=1S/C13H18BrF/c1-9(2)12(8-14)7-11-4-5-13(15)6-10(11)3/h4-6,9,12H,7-8H2,1-3H3
InChIKeyNRRCWCSAFJGRFJ-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 54.34
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-methylpropyl)-4-fluoro-2-methylbenzene
CID 64671392
N-ethyl-2-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-1-amine
CID 114348792
5-(4-fluoro-2-methylphenyl)-4-methylpentan-2-amine
CID 114349415
1-[2-(bromomethyl)-3-methylbutyl]-4-chloro-2-fluorobenzene
CID 114862007
1-(4-fluoro-2-methylphenyl)propan-2-ol
CID 91636360
1-[2-(bromomethyl)-3-methylbutyl]-4-fluorobenzene
CID 66041241
1-(2-bromoethyl)-4-fluoro-2-methylbenzene
CID 62802439
ethane;1-ethyl-4-fluoro-2-methylbenzene
CID 143471886
2-bromo-1-(4-fluoro-2-methylphenyl)-4-methylpentan-3-one
CID 62393913
4-bromo-N-[(4-fluoro-2-methylphenyl)methyl]-3-methylbutan-2-amine
CID 114349186
3-(4-fluoro-2-methylphenyl)-2-methylpropanal
CID 64665995
3-[(4-fluoro-2-methylphenyl)methyl]-4-methylpentan-2-one
CID 114346459

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene (CID 114349908) is 1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene is Cc1cc(F)ccc1CC(CBr)C(C)C.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene?
The InChIKey is NRRCWCSAFJGRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF/c1-9(2)12(8-14)7-11-4-5-13(15)6-10(11)3/h4-6,9,12H,7-8H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene?
1-[2-(bromomethyl)-3-methylbutyl]-4-fluoro-2-methylbenzene has a molecular weight of 273.19 g/mol, XLogP of 4.34, 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-fluoro-2-methylbenzene is sourced from PubChem (CID 114349908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).