1-bromo-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene

C10H8BrF3O — CID 135060740

IUPAC1-bromo-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene
SMILESC=C(OCc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C10H8BrF3O/c1-7(10(12,13)14)15-6-8-2-4-9(11)5-3-8/h2-5H,1,6H2
InChIKeyVOLNAXNDAXEKPD-UHFFFAOYSA-N
MW281.07 g/mol
LogP4.04
Rot. Bonds3

About 1-bromo-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene

1-bromo-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene (PubChem CID 135060740) has the molecular formula C10H8BrF3O and a molecular weight of 281.07 g/mol. Its IUPAC name is 1-bromo-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene
PubChem CID135060740
Molecular FormulaC10H8BrF3O
Molecular Weight281.07 g/mol
Exact Mass279.97
IUPAC Name1-bromo-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene
SMILESC=C(OCc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C10H8BrF3O/c1-7(10(12,13)14)15-6-8-2-4-9(11)5-3-8/h2-5H,1,6H2
InChIKeyVOLNAXNDAXEKPD-UHFFFAOYSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.07
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-(4-Bromophenyl)oxirane
CID 119460
1-Bromo-4-(dimethoxymethyl)benzene
CID 688342
1-Bromo-4-(1-methoxyethyl)benzene
CID 10965890
1-(4-Bromophenyl)-2,2,2-trifluoroethanol
CID 11219024
(2S)-2-(4-bromophenyl)oxirane
CID 12163514
4-Bromobenzyl methyl ether
CID 12662296
1-Bromo-2-(methoxymethyl)benzene
CID 12927162
1-Bromo-3-(methoxymethyl)benzene
CID 13219582
2-(4-Bromophenyl)oxolane
CID 14653181
1-((Benzyloxy)methyl)-4-bromobenzene
CID 11254408
2-(4-Bromophenyl)-2-methyloxirane
CID 150702
2-Bromo-5-fluorobenzyl alcohol, tert.-butyl ether
CID 91730098

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene?
The IUPAC name of 1-bromo-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene (CID 135060740) is 1-bromo-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene.
What is the SMILES notation for 1-bromo-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene?
The canonical SMILES for 1-bromo-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene is C=C(OCc1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 1-bromo-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene?
The InChIKey is VOLNAXNDAXEKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O/c1-7(10(12,13)14)15-6-8-2-4-9(11)5-3-8/h2-5H,1,6H2.
What are the key properties of 1-bromo-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene?
1-bromo-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene has a molecular weight of 281.07 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)benzene is sourced from PubChem (CID 135060740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).