1-(Bromomethyl)-4-(trifluoromethoxy)benzene

C8H6BrF3O — CID 142785

IUPAC1-(bromomethyl)-4-(trifluoromethoxy)benzene
SMILESC1=CC(=CC=C1CBr)OC(F)(F)F
InChIInChI=1S/C8H6BrF3O/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
InChIKeyJDNPUJCKXLOHOW-UHFFFAOYSA-N
MW255.03 g/mol
LogP3.70
Rot. Bonds2

About 1-(Bromomethyl)-4-(trifluoromethoxy)benzene

1-(Bromomethyl)-4-(trifluoromethoxy)benzene (PubChem CID 142785) has the molecular formula C8H6BrF3O and a molecular weight of 255.03 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(Bromomethyl)-4-(trifluoromethoxy)benzene
PubChem CID142785
Molecular FormulaC8H6BrF3O
Molecular Weight255.03 g/mol
Exact Mass253.96
IUPAC Name1-(bromomethyl)-4-(trifluoromethoxy)benzene
SMILESC1=CC(=CC=C1CBr)OC(F)(F)F
InChIInChI=1S/C8H6BrF3O/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
InChIKeyJDNPUJCKXLOHOW-UHFFFAOYSA-N
XLogP3.70
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity152

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.03
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Anethole
CID 637563
Estragole
CID 8815
4-Methylanisole
CID 7731
cis-Anethole
CID 1549040
4-Methoxystyrene
CID 12507
1-Ethyl-4-methoxybenzene
CID 73690
1-Methoxy-4-Prop-1-Enylbenzene
CID 7703
3-(Trifluoromethyl)anisole
CID 96691
1,3-difluoro-5-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 11425113
1,3-difluoro-5-[(Z)-2-(4-methoxyphenyl)ethenyl]benzene
CID 11817441
4-(Trifluoromethoxy)toluene
CID 2760631
2-[4-(Difluoromethoxy)phenyl]acetonitrile
CID 2737018

Frequently Asked Questions

What is the IUPAC name of 1-(Bromomethyl)-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-(Bromomethyl)-4-(trifluoromethoxy)benzene (CID 142785) is 1-(bromomethyl)-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(Bromomethyl)-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(Bromomethyl)-4-(trifluoromethoxy)benzene is C1=CC(=CC=C1CBr)OC(F)(F)F.
What is the InChIKey of 1-(Bromomethyl)-4-(trifluoromethoxy)benzene?
The InChIKey is JDNPUJCKXLOHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrF3O/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2.
What are the key properties of 1-(Bromomethyl)-4-(trifluoromethoxy)benzene?
1-(Bromomethyl)-4-(trifluoromethoxy)benzene has a molecular weight of 255.03 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(Bromomethyl)-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 142785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).