3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene

C13H15BrF4O — CID 103289405

IUPAC3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene
SMILESCC(C)(C)C(CBr)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H15BrF4O/c1-13(2,3)7(5-14)6-19-12-10(17)8(15)4-9(16)11(12)18/h4,7H,5-6H2,1-3H3
InChIKeyHUGRPBCKCCANPE-UHFFFAOYSA-N
MW343.16 g/mol
LogP4.68
Rot. Bonds4

About 3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene

3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene (PubChem CID 103289405) has the molecular formula C13H15BrF4O and a molecular weight of 343.16 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene.

Molecular Properties

Compound Name3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene
PubChem CID103289405
Molecular FormulaC13H15BrF4O
Molecular Weight343.16 g/mol
Exact Mass342.02
IUPAC Name3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene
SMILESCC(C)(C)C(CBr)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C13H15BrF4O/c1-13(2,3)7(5-14)6-19-12-10(17)8(15)4-9(16)11(12)18/h4,7H,5-6H2,1-3H3
InChIKeyHUGRPBCKCCANPE-UHFFFAOYSA-N
XLogP4.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[2-(bromomethyl)-3,3-dimethylbutoxy]-2-fluorobenzene
CID 65203647
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene
CID 65014860
1,2,4,5-tetrafluoro-3-(2-methylpropoxy)benzene
CID 58298374
4-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-fluorobenzene
CID 114672165
(2R)-1-(2,3,5,6-tetrafluorophenoxy)propan-2-amine
CID 103289142
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene
CID 65016574
1-(2,3,5,6-tetrafluorophenoxy)butan-2-ol
CID 103289730
3-[2-(bromomethyl)-3,3-dimethylbutoxy]benzonitrile
CID 65016149
2-[(5-bromo-2,3-difluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 107102074
5-bromo-2-[2-(bromomethyl)-3,3-dimethylbutoxy]-1-methyl-3-nitrobenzene
CID 79844931
2,2-dimethyl-3-(2,3,5,6-tetrafluorophenoxy)propane-1-thiol
CID 103290616
2-methyl-2-(propan-2-ylamino)-3-(2,3,5,6-tetrafluorophenoxy)propanamide
CID 103290137

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene?
The IUPAC name of 3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene (CID 103289405) is 3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene.
What is the SMILES notation for 3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene?
The canonical SMILES for 3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene is CC(C)(C)C(CBr)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene?
The InChIKey is HUGRPBCKCCANPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF4O/c1-13(2,3)7(5-14)6-19-12-10(17)8(15)4-9(16)11(12)18/h4,7H,5-6H2,1-3H3.
What are the key properties of 3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene?
3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene has a molecular weight of 343.16 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-3,3-dimethylbutoxy]-1,2,4,5-tetrafluorobenzene is sourced from PubChem (CID 103289405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).