4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene

C11H13BrF2 — CID 134628649

IUPAC4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene
SMILESCc1cc(CCCBr)ccc1C(F)F
InChIInChI=1S/C11H13BrF2/c1-8-7-9(3-2-6-12)4-5-10(8)11(13)14/h4-5,7,11H,2-3,6H2,1H3
InChIKeyUOFUBVHHQWFLJG-UHFFFAOYSA-N
MW263.12 g/mol
LogP4.26
Rot. Bonds4

About 4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene

4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene (PubChem CID 134628649) has the molecular formula C11H13BrF2 and a molecular weight of 263.12 g/mol. Its IUPAC name is 4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene.

Molecular Properties

Compound Name4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene
PubChem CID134628649
Molecular FormulaC11H13BrF2
Molecular Weight263.12 g/mol
Exact Mass262.02
IUPAC Name4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene
SMILESCc1cc(CCCBr)ccc1C(F)F
InChIInChI=1S/C11H13BrF2/c1-8-7-9(3-2-6-12)4-5-10(8)11(13)14/h4-5,7,11H,2-3,6H2,1H3
InChIKeyUOFUBVHHQWFLJG-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

ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate
CID 134641310
1-bromo-3-[4-(difluoromethyl)-3-methylphenyl]propan-2-one
CID 134616711
2-(3-bromopropyl)-1-(difluoromethyl)-3-methylbenzene
CID 118830984
1-(3-bromopropyl)-2-(difluoromethyl)-4-ethylbenzene
CID 118836620
4-(3-bromopropyl)-2-chloro-1-methylbenzene
CID 59407652
4-(3-chloropropyl)-2-(difluoromethyl)-1-methylbenzene
CID 134627557
4-(3-bromopropyl)-2-(chloromethyl)-1-methylbenzene
CID 131431431
4-(3-bromopropyl)-2-methoxy-1-methylbenzene
CID 18626504
1,3-bis(3-bromopropyl)benzene;ethane
CID 155596477
3-[3-bromo-4-(difluoromethyl)phenyl]propan-1-ol
CID 117416464
5-(3-bromopropyl)-2-methylbenzonitrile
CID 130779201
3-[4-(difluoromethyl)-3-fluorophenyl]propan-1-amine
CID 117291420

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene?
The IUPAC name of 4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene (CID 134628649) is 4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene.
What is the SMILES notation for 4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene?
The canonical SMILES for 4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene is Cc1cc(CCCBr)ccc1C(F)F.
What is the InChIKey of 4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene?
The InChIKey is UOFUBVHHQWFLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2/c1-8-7-9(3-2-6-12)4-5-10(8)11(13)14/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of 4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene?
4-(3-bromopropyl)-1-(difluoromethyl)-2-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 4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene is sourced from PubChem (CID 134628649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).