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

C12H15BrF2 — CID 118836620

IUPAC1-(3-bromopropyl)-2-(difluoromethyl)-4-ethylbenzene
SMILESCCc1ccc(CCCBr)c(C(F)F)c1
InChIInChI=1S/C12H15BrF2/c1-2-9-5-6-10(4-3-7-13)11(8-9)12(14)15/h5-6,8,12H,2-4,7H2,1H3
InChIKeyQOQPARPZDTWQHN-UHFFFAOYSA-N
MW277.15 g/mol
LogP4.51
Rot. Bonds5

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

1-(3-bromopropyl)-2-(difluoromethyl)-4-ethylbenzene (PubChem CID 118836620) has the molecular formula C12H15BrF2 and a molecular weight of 277.15 g/mol. Its IUPAC name is 1-(3-bromopropyl)-2-(difluoromethyl)-4-ethylbenzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-2-(difluoromethyl)-4-ethylbenzene
PubChem CID118836620
Molecular FormulaC12H15BrF2
Molecular Weight277.15 g/mol
Exact Mass276.03
IUPAC Name1-(3-bromopropyl)-2-(difluoromethyl)-4-ethylbenzene
SMILESCCc1ccc(CCCBr)c(C(F)F)c1
InChIInChI=1S/C12H15BrF2/c1-2-9-5-6-10(4-3-7-13)11(8-9)12(14)15/h5-6,8,12H,2-4,7H2,1H3
InChIKeyQOQPARPZDTWQHN-UHFFFAOYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 54.51
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

2-(difluoromethyl)-1,4-diethylbenzene
CID 143346890
2-(3-bromopropyl)-4-ethyl-1-methylbenzene
CID 118842202
4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene
CID 134628649
ethyl 4-(3-bromopropyl)-2-(difluoromethyl)benzoate
CID 134641310
ethyl 3-(3-bromopropyl)-4-(difluoromethyl)benzoate
CID 134642080
1-(bromomethyl)-4-ethyl-2-fluorobenzene
CID 91883092
2-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,4-diethylbenzene
CID 79659672
1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one
CID 131366426
2-(difluoromethyl)-4-ethyl-1-prop-1-en-2-ylbenzene
CID 139388860
ethyl 2-(3-bromopropyl)-6-(difluoromethyl)benzoate
CID 134644460
2-[3-(3-bromopropyl)-4-(difluoromethyl)phenyl]-2-hydroxyacetic acid
CID 135740762
2-[2-(3-bromopropyl)-4-(difluoromethyl)phenyl]acetonitrile
CID 118802588

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-2-(difluoromethyl)-4-ethylbenzene?
The IUPAC name of 1-(3-bromopropyl)-2-(difluoromethyl)-4-ethylbenzene (CID 118836620) is 1-(3-bromopropyl)-2-(difluoromethyl)-4-ethylbenzene.
What is the SMILES notation for 1-(3-bromopropyl)-2-(difluoromethyl)-4-ethylbenzene?
The canonical SMILES for 1-(3-bromopropyl)-2-(difluoromethyl)-4-ethylbenzene is CCc1ccc(CCCBr)c(C(F)F)c1.
What is the InChIKey of 1-(3-bromopropyl)-2-(difluoromethyl)-4-ethylbenzene?
The InChIKey is QOQPARPZDTWQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2/c1-2-9-5-6-10(4-3-7-13)11(8-9)12(14)15/h5-6,8,12H,2-4,7H2,1H3.
What are the key properties of 1-(3-bromopropyl)-2-(difluoromethyl)-4-ethylbenzene?
1-(3-bromopropyl)-2-(difluoromethyl)-4-ethylbenzene has a molecular weight of 277.15 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-2-(difluoromethyl)-4-ethylbenzene is sourced from PubChem (CID 118836620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).