1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene

C11H12BrF3O — CID 66470056

IUPAC1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene
SMILESCC(Br)C(C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H12BrF3O/c1-7(8(2)12)9-3-5-10(6-4-9)16-11(13,14)15/h3-8H,1-2H3
InChIKeyYNIXMIVTUDONQM-UHFFFAOYSA-N
MW297.11 g/mol
LogP4.47
Rot. Bonds3

About 1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene

1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene (PubChem CID 66470056) has the molecular formula C11H12BrF3O and a molecular weight of 297.11 g/mol. Its IUPAC name is 1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene
PubChem CID66470056
Molecular FormulaC11H12BrF3O
Molecular Weight297.11 g/mol
Exact Mass296.00
IUPAC Name1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene
SMILESCC(Br)C(C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H12BrF3O/c1-7(8(2)12)9-3-5-10(6-4-9)16-11(13,14)15/h3-8H,1-2H3
InChIKeyYNIXMIVTUDONQM-UHFFFAOYSA-N
XLogP4.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 54.47
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

(1R)-1-[4-(trifluoromethoxy)phenyl]ethanethiol
CID 28974994
1-(1-bromopropyl)-4-(trifluoromethoxy)benzene
CID 53466431
N,2-dimethyl-4-[4-(trifluoromethoxy)phenyl]pentan-3-amine
CID 79298066
(1S)-1-[4-(trifluoromethoxy)phenyl]ethanamine;hydrochloride
CID 86346348
2-[4-(trifluoromethoxy)phenyl]hexan-3-amine
CID 83048255
4-[bromo-[4-(trifluoromethoxy)phenyl]methyl]-1,2-dimethylbenzene
CID 116629143
(R)-(4-propan-2-ylphenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171239714
N-ethyl-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 24697408
2-methyl-4-[4-(trifluoromethoxy)phenyl]pentan-3-one
CID 79298920
N,2-dimethyl-N-[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]propan-2-amine
CID 59146343
(1S)-2,2,2-trifluoro-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 66511880
2-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 43190379

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene (CID 66470056) is 1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene is CC(Br)C(C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene?
The InChIKey is YNIXMIVTUDONQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O/c1-7(8(2)12)9-3-5-10(6-4-9)16-11(13,14)15/h3-8H,1-2H3.
What are the key properties of 1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene?
1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene has a molecular weight of 297.11 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobutan-2-yl)-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 66470056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).