2-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,4-diethylbenzene

C13H15BrF4 — CID 79659672

IUPAC2-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,4-diethylbenzene
SMILESCCc1ccc(CC)c(C(Br)C(F)(F)C(F)F)c1
InChIInChI=1S/C13H15BrF4/c1-3-8-5-6-9(4-2)10(7-8)11(14)13(17,18)12(15)16/h5-7,11-12H,3-4H2,1-2H3
InChIKeyANDXSQFRXLBVNC-UHFFFAOYSA-N
MW327.16 g/mol
LogP5.15
Rot. Bonds5

About 2-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,4-diethylbenzene

2-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,4-diethylbenzene (PubChem CID 79659672) has the molecular formula C13H15BrF4 and a molecular weight of 327.16 g/mol. Its IUPAC name is 2-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,4-diethylbenzene.

Molecular Properties

Compound Name2-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,4-diethylbenzene
PubChem CID79659672
Molecular FormulaC13H15BrF4
Molecular Weight327.16 g/mol
Exact Mass326.03
IUPAC Name2-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,4-diethylbenzene
SMILESCCc1ccc(CC)c(C(Br)C(F)(F)C(F)F)c1
InChIInChI=1S/C13H15BrF4/c1-3-8-5-6-9(4-2)10(7-8)11(14)13(17,18)12(15)16/h5-7,11-12H,3-4H2,1-2H3
InChIKeyANDXSQFRXLBVNC-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.16
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(difluoromethyl)-1,4-diethylbenzene
CID 143346890
4-ethyl-2-propan-2-yl-1-(trifluoromethyl)benzene
CID 137409492
2-(1-bromo-2-cyclopropylpropyl)-1,4-diethylbenzene
CID 83149719
2-[1-chloro-2-(2,2,2-trifluoroethoxy)ethyl]-1,4-diethylbenzene
CID 103211115
1-(3-bromopropyl)-2-(difluoromethyl)-4-ethylbenzene
CID 118836620
2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid
CID 170837181
1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one
CID 131366426
1-(bromomethyl)-4-ethyl-2-fluorobenzene
CID 91883092
2-(1-chloro-2-propylpentyl)-1,4-diethylbenzene
CID 82987639
1-(2,5-diethylphenyl)decan-1-amine
CID 65448585
4-(1-bromo-2,2,2-trifluoroethyl)-1,2-diethylbenzene
CID 115483023
2-bromo-4-[chloro-(2,5-diethylphenyl)methyl]-1-fluorobenzene
CID 107958899

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,4-diethylbenzene?
The IUPAC name of 2-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,4-diethylbenzene (CID 79659672) is 2-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,4-diethylbenzene.
What is the SMILES notation for 2-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,4-diethylbenzene?
The canonical SMILES for 2-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,4-diethylbenzene is CCc1ccc(CC)c(C(Br)C(F)(F)C(F)F)c1.
What is the InChIKey of 2-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,4-diethylbenzene?
The InChIKey is ANDXSQFRXLBVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF4/c1-3-8-5-6-9(4-2)10(7-8)11(14)13(17,18)12(15)16/h5-7,11-12H,3-4H2,1-2H3.
What are the key properties of 2-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,4-diethylbenzene?
2-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,4-diethylbenzene has a molecular weight of 327.16 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-2,2,3,3-tetrafluoropropyl)-1,4-diethylbenzene is sourced from PubChem (CID 79659672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).