1-(2-bromo-3,3,3-trifluoropropoxy)-3-propan-2-ylbenzene

C12H14BrF3O — CID 64758716

IUPAC1-(2-bromo-3,3,3-trifluoropropoxy)-3-propan-2-ylbenzene
SMILESCC(C)c1cccc(OCC(Br)C(F)(F)F)c1
InChIInChI=1S/C12H14BrF3O/c1-8(2)9-4-3-5-10(6-9)17-7-11(13)12(14,15)16/h3-6,8,11H,7H2,1-2H3
InChIKeyTUICVXUHQGCQPP-UHFFFAOYSA-N
MW311.14 g/mol
LogP4.51
Rot. Bonds4

About 1-(2-bromo-3,3,3-trifluoropropoxy)-3-propan-2-ylbenzene

1-(2-bromo-3,3,3-trifluoropropoxy)-3-propan-2-ylbenzene (PubChem CID 64758716) has the molecular formula C12H14BrF3O and a molecular weight of 311.14 g/mol. Its IUPAC name is 1-(2-bromo-3,3,3-trifluoropropoxy)-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(2-bromo-3,3,3-trifluoropropoxy)-3-propan-2-ylbenzene
PubChem CID64758716
Molecular FormulaC12H14BrF3O
Molecular Weight311.14 g/mol
Exact Mass310.02
IUPAC Name1-(2-bromo-3,3,3-trifluoropropoxy)-3-propan-2-ylbenzene
SMILESCC(C)c1cccc(OCC(Br)C(F)(F)F)c1
InChIInChI=1S/C12H14BrF3O/c1-8(2)9-4-3-5-10(6-9)17-7-11(13)12(14,15)16/h3-6,8,11H,7H2,1-2H3
InChIKeyTUICVXUHQGCQPP-UHFFFAOYSA-N
XLogP4.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 23399142
ethane;1-(2-methylpropoxy)-3-propan-2-ylbenzene
CID 142361256
3-[3-(1-aminoethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900607
N-[3-(2-bromo-3,3,3-trifluoropropoxy)phenyl]acetamide
CID 64758724
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
1-(3-propan-2-ylphenoxy)butan-2-amine
CID 62039542
4-(2-bromo-3,3,3-trifluoropropoxy)-2-fluoro-1-methylbenzene
CID 107169098
1-bromo-3-[2-(3-propan-2-ylphenoxy)ethoxy]benzene
CID 63457183
2-(3-propan-2-ylphenoxy)ethanethiol
CID 21131503
2-bromo-4-(2-bromo-3,3,3-trifluoropropoxy)-1-fluorobenzene
CID 83232718
1-bromo-4-[2-(3-propan-2-ylphenoxy)ethoxy]benzene
CID 60627673
1-[3-(2,2-difluoroethoxy)phenyl]ethanamine;hydrochloride
CID 131801467

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,3,3-trifluoropropoxy)-3-propan-2-ylbenzene?
The IUPAC name of 1-(2-bromo-3,3,3-trifluoropropoxy)-3-propan-2-ylbenzene (CID 64758716) is 1-(2-bromo-3,3,3-trifluoropropoxy)-3-propan-2-ylbenzene.
What is the SMILES notation for 1-(2-bromo-3,3,3-trifluoropropoxy)-3-propan-2-ylbenzene?
The canonical SMILES for 1-(2-bromo-3,3,3-trifluoropropoxy)-3-propan-2-ylbenzene is CC(C)c1cccc(OCC(Br)C(F)(F)F)c1.
What is the InChIKey of 1-(2-bromo-3,3,3-trifluoropropoxy)-3-propan-2-ylbenzene?
The InChIKey is TUICVXUHQGCQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O/c1-8(2)9-4-3-5-10(6-9)17-7-11(13)12(14,15)16/h3-6,8,11H,7H2,1-2H3.
What are the key properties of 1-(2-bromo-3,3,3-trifluoropropoxy)-3-propan-2-ylbenzene?
1-(2-bromo-3,3,3-trifluoropropoxy)-3-propan-2-ylbenzene has a molecular weight of 311.14 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,3,3-trifluoropropoxy)-3-propan-2-ylbenzene is sourced from PubChem (CID 64758716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).