4-[bromo-(2-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene

C12H14BrF — CID 79746904

IUPAC4-[bromo-(2-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene
SMILESCc1cc(C(Br)C2CC2C)ccc1F
InChIInChI=1S/C12H14BrF/c1-7-6-10(7)12(13)9-3-4-11(14)8(2)5-9/h3-5,7,10,12H,6H2,1-2H3
InChIKeyXKRORARRBVNXER-UHFFFAOYSA-N
MW257.15 g/mol
LogP4.23
Rot. Bonds2

About 4-[bromo-(2-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene

4-[bromo-(2-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene (PubChem CID 79746904) has the molecular formula C12H14BrF and a molecular weight of 257.15 g/mol. Its IUPAC name is 4-[bromo-(2-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene.

Molecular Properties

Compound Name4-[bromo-(2-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene
PubChem CID79746904
Molecular FormulaC12H14BrF
Molecular Weight257.15 g/mol
Exact Mass256.03
IUPAC Name4-[bromo-(2-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene
SMILESCc1cc(C(Br)C2CC2C)ccc1F
InChIInChI=1S/C12H14BrF/c1-7-6-10(7)12(13)9-3-4-11(14)8(2)5-9/h3-5,7,10,12H,6H2,1-2H3
InChIKeyXKRORARRBVNXER-UHFFFAOYSA-N
XLogP4.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.15
LogP ≤ 54.23
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

5-[bromo-(2-methylcyclopropyl)methyl]-2-fluoro-1,3-dimethylbenzene
CID 65296959
4-[bromo-(2-methylcyclopentyl)methyl]-1,2-difluorobenzene
CID 107182232
4-[bromo-(3-chloro-4-methylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 79747074
2-[bromo-(4-fluoro-3-methylphenyl)methyl]thiane 1,1-dioxide
CID 104521652
4-[(1R)-1-bromo-2,2,2-trifluoroethyl]-1-fluoro-2-methylbenzene
CID 124512118
1-[bromo-(4-fluoro-3-methylphenyl)methyl]-4-chloro-2-methylbenzene
CID 114028122
[(4-fluoro-3-methylphenyl)-(2-methylcyclopentyl)methyl]hydrazine
CID 107193800
5-[bromo-(2-methylcyclopropyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 61096385
2-bromo-4-[bromo-(4-fluoro-3-methylphenyl)methyl]-1-chlorobenzene
CID 114024957
2-bromo-5-[bromo-(4-fluoro-3-methylphenyl)methyl]furan
CID 79746986
(4-fluoro-3-methylphenyl)methanediol
CID 45090626
4-[chloro-(3,4-difluorophenyl)methyl]-1-fluoro-2-methylbenzene
CID 63431448

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(2-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene?
The IUPAC name of 4-[bromo-(2-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene (CID 79746904) is 4-[bromo-(2-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene.
What is the SMILES notation for 4-[bromo-(2-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene?
The canonical SMILES for 4-[bromo-(2-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene is Cc1cc(C(Br)C2CC2C)ccc1F.
What is the InChIKey of 4-[bromo-(2-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene?
The InChIKey is XKRORARRBVNXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF/c1-7-6-10(7)12(13)9-3-4-11(14)8(2)5-9/h3-5,7,10,12H,6H2,1-2H3.
What are the key properties of 4-[bromo-(2-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene?
4-[bromo-(2-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene has a molecular weight of 257.15 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(2-methylcyclopropyl)methyl]-1-fluoro-2-methylbenzene is sourced from PubChem (CID 79746904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).