2-[(3-bromo-1-methylcyclopentyl)methyl]-1,3-difluorobenzene

C13H15BrF2 — CID 114934515

IUPAC2-[(3-bromo-1-methylcyclopentyl)methyl]-1,3-difluorobenzene
SMILESCC1(Cc2c(F)cccc2F)CCC(Br)C1
InChIInChI=1S/C13H15BrF2/c1-13(6-5-9(14)7-13)8-10-11(15)3-2-4-12(10)16/h2-4,9H,5-8H2,1H3
InChIKeyUTPLXHUCKGYFAW-UHFFFAOYSA-N
MW289.16 g/mol
LogP4.46
Rot. Bonds2

About 2-[(3-bromo-1-methylcyclopentyl)methyl]-1,3-difluorobenzene

2-[(3-bromo-1-methylcyclopentyl)methyl]-1,3-difluorobenzene (PubChem CID 114934515) has the molecular formula C13H15BrF2 and a molecular weight of 289.16 g/mol. Its IUPAC name is 2-[(3-bromo-1-methylcyclopentyl)methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[(3-bromo-1-methylcyclopentyl)methyl]-1,3-difluorobenzene
PubChem CID114934515
Molecular FormulaC13H15BrF2
Molecular Weight289.16 g/mol
Exact Mass288.03
IUPAC Name2-[(3-bromo-1-methylcyclopentyl)methyl]-1,3-difluorobenzene
SMILESCC1(Cc2c(F)cccc2F)CCC(Br)C1
InChIInChI=1S/C13H15BrF2/c1-13(6-5-9(14)7-13)8-10-11(15)3-2-4-12(10)16/h2-4,9H,5-8H2,1H3
InChIKeyUTPLXHUCKGYFAW-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 54.46
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

4-[(3-bromo-1-methylcyclopentyl)methyl]-1,2-dimethylbenzene
CID 116540815
1-[(2,6-difluorophenyl)methyl]-4,4-dimethylcyclohexan-1-ol
CID 114931035
1-[(2,6-difluorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 114931200
3-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethyl-3-methylcyclopentan-1-amine
CID 106273067
3-[(2-bromo-3-fluorophenyl)methyl]-3-methyl-N-propylcyclopentan-1-amine
CID 116539811
2-[(3-chloro-1-methylcyclopentyl)methyl]-1,3-dimethylbenzene
CID 116540374
N-[(2,6-difluorophenyl)methyl]-2,2-dimethylcyclohexan-1-amine
CID 79861181
1,3-difluoro-2-[(1-methoxy-4-propan-2-ylcyclohexyl)methyl]benzene
CID 21025337
[1-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexyl]methanamine
CID 114934762
2-bromo-N-[(2,6-difluorophenyl)methyl]-N-methylcyclohexan-1-amine
CID 102637204
2-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-1,3-difluorobenzene
CID 107003151
2-(2,6-difluorophenyl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 118398594

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-1-methylcyclopentyl)methyl]-1,3-difluorobenzene?
The IUPAC name of 2-[(3-bromo-1-methylcyclopentyl)methyl]-1,3-difluorobenzene (CID 114934515) is 2-[(3-bromo-1-methylcyclopentyl)methyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[(3-bromo-1-methylcyclopentyl)methyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[(3-bromo-1-methylcyclopentyl)methyl]-1,3-difluorobenzene is CC1(Cc2c(F)cccc2F)CCC(Br)C1.
What is the InChIKey of 2-[(3-bromo-1-methylcyclopentyl)methyl]-1,3-difluorobenzene?
The InChIKey is UTPLXHUCKGYFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2/c1-13(6-5-9(14)7-13)8-10-11(15)3-2-4-12(10)16/h2-4,9H,5-8H2,1H3.
What are the key properties of 2-[(3-bromo-1-methylcyclopentyl)methyl]-1,3-difluorobenzene?
2-[(3-bromo-1-methylcyclopentyl)methyl]-1,3-difluorobenzene has a molecular weight of 289.16 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-1-methylcyclopentyl)methyl]-1,3-difluorobenzene is sourced from PubChem (CID 114934515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).