1-bromo-2-(2,2-dimethylpropoxymethyl)-4-fluorobenzene

C12H16BrFO — CID 91693621

IUPAC1-bromo-2-(2,2-dimethylpropoxymethyl)-4-fluorobenzene
SMILESCC(C)(C)COCc1cc(F)ccc1Br
InChIInChI=1S/C12H16BrFO/c1-12(2,3)8-15-7-9-6-10(14)4-5-11(9)13/h4-6H,7-8H2,1-3H3
InChIKeyDRTHHCVALBSBOM-UHFFFAOYSA-N
MW275.16 g/mol
LogP4.15
Rot. Bonds3

About 1-bromo-2-(2,2-dimethylpropoxymethyl)-4-fluorobenzene

1-bromo-2-(2,2-dimethylpropoxymethyl)-4-fluorobenzene (PubChem CID 91693621) has the molecular formula C12H16BrFO and a molecular weight of 275.16 g/mol. Its IUPAC name is 1-bromo-2-(2,2-dimethylpropoxymethyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-(2,2-dimethylpropoxymethyl)-4-fluorobenzene
PubChem CID91693621
Molecular FormulaC12H16BrFO
Molecular Weight275.16 g/mol
Exact Mass274.04
IUPAC Name1-bromo-2-(2,2-dimethylpropoxymethyl)-4-fluorobenzene
SMILESCC(C)(C)COCc1cc(F)ccc1Br
InChIInChI=1S/C12H16BrFO/c1-12(2,3)8-15-7-9-6-10(14)4-5-11(9)13/h4-6H,7-8H2,1-3H3
InChIKeyDRTHHCVALBSBOM-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.16
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 10965890
1-Bromo-2-(dimethoxymethyl)benzene
CID 11148943
4-Bromobenzyl methyl ether
CID 12662296
1-Bromo-2-(methoxymethyl)benzene
CID 12927162
1-Bromo-3-(methoxymethyl)benzene
CID 13219582
Benzyl 5-Bromoamyl Ether
CID 14221121
1-((Benzyloxy)methyl)-4-bromobenzene
CID 11254408
2-Bromo-5-fluorobenzyl alcohol, tert.-butyl ether
CID 91730098
(((2-Bromoprop-2-en-1-yl)oxy)methyl)benzene
CID 10857167
2-(2-Bromophenyl)oxirane
CID 11030814

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2,2-dimethylpropoxymethyl)-4-fluorobenzene?
The IUPAC name of 1-bromo-2-(2,2-dimethylpropoxymethyl)-4-fluorobenzene (CID 91693621) is 1-bromo-2-(2,2-dimethylpropoxymethyl)-4-fluorobenzene.
What is the SMILES notation for 1-bromo-2-(2,2-dimethylpropoxymethyl)-4-fluorobenzene?
The canonical SMILES for 1-bromo-2-(2,2-dimethylpropoxymethyl)-4-fluorobenzene is CC(C)(C)COCc1cc(F)ccc1Br.
What is the InChIKey of 1-bromo-2-(2,2-dimethylpropoxymethyl)-4-fluorobenzene?
The InChIKey is DRTHHCVALBSBOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrFO/c1-12(2,3)8-15-7-9-6-10(14)4-5-11(9)13/h4-6H,7-8H2,1-3H3.
What are the key properties of 1-bromo-2-(2,2-dimethylpropoxymethyl)-4-fluorobenzene?
1-bromo-2-(2,2-dimethylpropoxymethyl)-4-fluorobenzene has a molecular weight of 275.16 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2,2-dimethylpropoxymethyl)-4-fluorobenzene is sourced from PubChem (CID 91693621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).