1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene

C11H12BrF3O — CID 66048084

IUPAC1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene
SMILESCC(CBr)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H12BrF3O/c1-8(7-12)6-9-2-4-10(5-3-9)16-11(13,14)15/h2-5,8H,6-7H2,1H3
InChIKeyRIKUMDKXHNFDMU-UHFFFAOYSA-N
MW297.11 g/mol
LogP4.16
Rot. Bonds4

About 1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene

1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene (PubChem CID 66048084) has the molecular formula C11H12BrF3O and a molecular weight of 297.11 g/mol. Its IUPAC name is 1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene
PubChem CID66048084
Molecular FormulaC11H12BrF3O
Molecular Weight297.11 g/mol
Exact Mass296.00
IUPAC Name1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene
SMILESCC(CBr)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C11H12BrF3O/c1-8(7-12)6-9-2-4-10(5-3-9)16-11(13,14)15/h2-5,8H,6-7H2,1H3
InChIKeyRIKUMDKXHNFDMU-UHFFFAOYSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 54.16
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

4-methyl-5-[4-(trifluoromethoxy)phenyl]pentan-2-amine
CID 64718513
1-(4-chloro-2-methylpentyl)-4-(trifluoromethoxy)benzene
CID 64720793
1-[2-(bromomethyl)butyl]-4-(trifluoromethoxy)benzene
CID 66042252
N-tert-butyl-2-methyl-3-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 62529892
1-(3-bromo-2-methylpropyl)-4-ethoxybenzene
CID 64671005
N-[2-methyl-3-[4-(trifluoromethoxy)phenyl]propyl]cyclopropanamine
CID 55083756
2-bromo-3-[4-(trifluoromethoxy)phenyl]propanamide
CID 104512947
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-ol
CID 62606117
1-(3-bromo-2-methylpropyl)-4-propoxybenzene
CID 64673355
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221
1-(propan-2-yloxymethyl)-4-(trifluoromethoxy)benzene
CID 91726745
1-propan-2-yloxy-3-[4-(trifluoromethoxy)phenyl]propan-2-amine
CID 105136604

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene (CID 66048084) is 1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene is CC(CBr)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene?
The InChIKey is RIKUMDKXHNFDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O/c1-8(7-12)6-9-2-4-10(5-3-9)16-11(13,14)15/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene?
1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene has a molecular weight of 297.11 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 66048084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).