5-bromo-1,3-difluoro-2-(3-methylbutoxymethyl)benzene

C12H15BrF2O — CID 91733708

IUPAC5-bromo-1,3-difluoro-2-(3-methylbutoxymethyl)benzene
SMILESCC(C)CCOCc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H15BrF2O/c1-8(2)3-4-16-7-10-11(14)5-9(13)6-12(10)15/h5-6,8H,3-4,7H2,1-2H3
InChIKeyCLROFRBWOACKRB-UHFFFAOYSA-N
MW293.15 g/mol
LogP4.29
Rot. Bonds5

About 5-bromo-1,3-difluoro-2-(3-methylbutoxymethyl)benzene

5-bromo-1,3-difluoro-2-(3-methylbutoxymethyl)benzene (PubChem CID 91733708) has the molecular formula C12H15BrF2O and a molecular weight of 293.15 g/mol. Its IUPAC name is 5-bromo-1,3-difluoro-2-(3-methylbutoxymethyl)benzene.

Molecular Properties

Compound Name5-bromo-1,3-difluoro-2-(3-methylbutoxymethyl)benzene
PubChem CID91733708
Molecular FormulaC12H15BrF2O
Molecular Weight293.15 g/mol
Exact Mass292.03
IUPAC Name5-bromo-1,3-difluoro-2-(3-methylbutoxymethyl)benzene
SMILESCC(C)CCOCc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H15BrF2O/c1-8(2)3-4-16-7-10-11(14)5-9(13)6-12(10)15/h5-6,8H,3-4,7H2,1-2H3
InChIKeyCLROFRBWOACKRB-UHFFFAOYSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
(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
1-Bromo-4-(diethoxymethyl)benzene
CID 688340

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1,3-difluoro-2-(3-methylbutoxymethyl)benzene?
The IUPAC name of 5-bromo-1,3-difluoro-2-(3-methylbutoxymethyl)benzene (CID 91733708) is 5-bromo-1,3-difluoro-2-(3-methylbutoxymethyl)benzene.
What is the SMILES notation for 5-bromo-1,3-difluoro-2-(3-methylbutoxymethyl)benzene?
The canonical SMILES for 5-bromo-1,3-difluoro-2-(3-methylbutoxymethyl)benzene is CC(C)CCOCc1c(F)cc(Br)cc1F.
What is the InChIKey of 5-bromo-1,3-difluoro-2-(3-methylbutoxymethyl)benzene?
The InChIKey is CLROFRBWOACKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2O/c1-8(2)3-4-16-7-10-11(14)5-9(13)6-12(10)15/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 5-bromo-1,3-difluoro-2-(3-methylbutoxymethyl)benzene?
5-bromo-1,3-difluoro-2-(3-methylbutoxymethyl)benzene has a molecular weight of 293.15 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1,3-difluoro-2-(3-methylbutoxymethyl)benzene is sourced from PubChem (CID 91733708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).