2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene

C11H13BrF2 — CID 118830984

IUPAC2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene
SMILESCc1cccc(C(F)F)c1CCCBr
InChIInChI=1S/C11H13BrF2/c1-8-4-2-5-10(11(13)14)9(8)6-3-7-12/h2,4-5,11H,3,6-7H2,1H3
InChIKeyAZVJCPLSRIVFLA-UHFFFAOYSA-N
MW263.12 g/mol
LogP4.26
Rot. Bonds4

About 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene

2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene (PubChem CID 118830984) has the molecular formula C11H13BrF2 and a molecular weight of 263.12 g/mol. Its IUPAC name is 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene.

Molecular Properties

Compound Name2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene
PubChem CID118830984
Molecular FormulaC11H13BrF2
Molecular Weight263.12 g/mol
Exact Mass262.02
IUPAC Name2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene
SMILESCc1cccc(C(F)F)c1CCCBr
InChIInChI=1S/C11H13BrF2/c1-8-4-2-5-10(11(13)14)9(8)6-3-7-12/h2,4-5,11H,3,6-7H2,1H3
InChIKeyAZVJCPLSRIVFLA-UHFFFAOYSA-N
XLogP4.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.12
LogP ≤ 54.26
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-bromopropyl)-1-(difluoromethyl)-2-methylbenzene
CID 134628649
1-(difluoromethyl)-2-fluoro-3-methylbenzene;ethane
CID 164564324
ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate
CID 134644460
2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid
CID 118819589
1-(3-bromopropyl)-2,3-dimethylbenzene
CID 59407640
1-methyl-2-pentyl-3-propan-2-ylbenzene
CID 173336481
1-methyl-3-[1-(3-methyl-2-propylphenyl)ethyl]-2-propylbenzene
CID 54553912
2-[5-(2,6-dimethylphenyl)pentyl]-1,3-dimethylbenzene
CID 22921267
2-(3-bromopropyl)-6-methylbenzenethiol
CID 130787969
2-[2-(3-bromopropyl)-6-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 118802729
1-[2,6-bis(difluoromethyl)phenyl]-3-bromopropan-2-one
CID 166641247
3-(2,6-dimethylphenyl)-1,1-difluoropropan-2-ol
CID 112575476

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene?
The IUPAC name of 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene (CID 118830984) is 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene.
What is the SMILES notation for 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene?
The canonical SMILES for 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene is Cc1cccc(C(F)F)c1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene?
The InChIKey is AZVJCPLSRIVFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2/c1-8-4-2-5-10(11(13)14)9(8)6-3-7-12/h2,4-5,11H,3,6-7H2,1H3.
What are the key properties of 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene?
2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene has a molecular weight of 263.12 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene is sourced from PubChem (CID 118830984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).