1-(1-bromoethyl)-2-(trifluoromethyl)benzene

C9H8BrF3 — CID 2775621

IUPAC1-(1-bromoethyl)-2-(trifluoromethyl)benzene
SMILESCC(Br)c1ccccc1C(F)(F)F
InChIInChI=1S/C9H8BrF3/c1-6(10)7-4-2-3-5-8(7)9(11,12)13/h2-6H,1H3
InChIKeyNRHZXDVOUGKSPA-UHFFFAOYSA-N
MW253.06 g/mol
LogP4.16
Rot. Bonds1

About 1-(1-bromoethyl)-2-(trifluoromethyl)benzene

1-(1-bromoethyl)-2-(trifluoromethyl)benzene (PubChem CID 2775621) has the molecular formula C9H8BrF3 and a molecular weight of 253.06 g/mol. Its IUPAC name is 1-(1-bromoethyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(1-bromoethyl)-2-(trifluoromethyl)benzene
PubChem CID2775621
Molecular FormulaC9H8BrF3
Molecular Weight253.06 g/mol
Exact Mass251.98
IUPAC Name1-(1-bromoethyl)-2-(trifluoromethyl)benzene
SMILESCC(Br)c1ccccc1C(F)(F)F
InChIInChI=1S/C9H8BrF3/c1-6(10)7-4-2-3-5-8(7)9(11,12)13/h2-6H,1H3
InChIKeyNRHZXDVOUGKSPA-UHFFFAOYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.06
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-4-methylpentan-2-yl)-2-(trifluoromethyl)benzene
CID 79299203
1-[bis[2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzene
CID 173071472
2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-1-ol
CID 115795995
(1S,2S)-1-amino-1-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 131376163
5-[bromo-[2-(trifluoromethyl)phenyl]methyl]-2-fluoro-1,3-dimethylbenzene
CID 65296857
N-methoxy-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 82706107
2-[bromo-[2-(trifluoromethyl)phenyl]methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880012
1-(2-bromophenyl)-N-methyl-1-[2-(trifluoromethyl)phenyl]methanamine
CID 62801643
(1S)-1-phenyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]ethanamine
CID 59906761
2-methyl-1-[2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 103448986
(2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal
CID 11659121
1-[2-(trifluoromethyl)phenyl]ethyl hydrogen carbonate
CID 67316617

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-(1-bromoethyl)-2-(trifluoromethyl)benzene (CID 2775621) is 1-(1-bromoethyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(1-bromoethyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-(1-bromoethyl)-2-(trifluoromethyl)benzene is CC(Br)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-(1-bromoethyl)-2-(trifluoromethyl)benzene?
The InChIKey is NRHZXDVOUGKSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3/c1-6(10)7-4-2-3-5-8(7)9(11,12)13/h2-6H,1H3.
What are the key properties of 1-(1-bromoethyl)-2-(trifluoromethyl)benzene?
1-(1-bromoethyl)-2-(trifluoromethyl)benzene has a molecular weight of 253.06 g/mol, XLogP of 4.16, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 2775621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).