2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene

C17H17BrF2O — CID 82799024

IUPAC2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene
SMILESCOCCc1ccc(C(Br)c2c(F)ccc(C)c2F)cc1
InChIInChI=1S/C17H17BrF2O/c1-11-3-8-14(19)15(17(11)20)16(18)13-6-4-12(5-7-13)9-10-21-2/h3-8,16H,9-10H2,1-2H3
InChIKeyIXVBQDASPXREHG-UHFFFAOYSA-N
MW355.22 g/mol
LogP4.95
Rot. Bonds5

About 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene

2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene (PubChem CID 82799024) has the molecular formula C17H17BrF2O and a molecular weight of 355.22 g/mol. Its IUPAC name is 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene.

Molecular Properties

Compound Name2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene
PubChem CID82799024
Molecular FormulaC17H17BrF2O
Molecular Weight355.22 g/mol
Exact Mass354.04
IUPAC Name2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene
SMILESCOCCc1ccc(C(Br)c2c(F)ccc(C)c2F)cc1
InChIInChI=1S/C17H17BrF2O/c1-11-3-8-14(19)15(17(11)20)16(18)13-6-4-12(5-7-13)9-10-21-2/h3-8,16H,9-10H2,1-2H3
InChIKeyIXVBQDASPXREHG-UHFFFAOYSA-N
XLogP4.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2,6-difluoro-3-methylphenyl)-[4-(2-methoxyethyl)phenyl]methanol
CID 82799843
1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene
CID 61096683
4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene
CID 81289235
2-[bromo-(4-methoxy-3,5-dimethylphenyl)methyl]-1,3-difluoro-4-methylbenzene
CID 83048005
1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene
CID 81324802
(3,4-difluorophenyl)-[4-(2-methoxyethyl)phenyl]methanol
CID 61099736
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-chlorofuran
CID 106689058
(4-chlorophenyl)-[4-(2-methoxyethyl)phenyl]methanol
CID 55133393
(4-fluorophenyl)-[4-(2-methoxyethyl)phenyl]methanamine
CID 43198335
4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene
CID 63429439
1-(2,6-difluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-ol
CID 115836226
1,2-difluoro-4-(2-methoxyethyl)benzene
CID 18372069

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene?
The IUPAC name of 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene (CID 82799024) is 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene.
What is the SMILES notation for 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene?
The canonical SMILES for 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene is COCCc1ccc(C(Br)c2c(F)ccc(C)c2F)cc1.
What is the InChIKey of 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene?
The InChIKey is IXVBQDASPXREHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2O/c1-11-3-8-14(19)15(17(11)20)16(18)13-6-4-12(5-7-13)9-10-21-2/h3-8,16H,9-10H2,1-2H3.
What are the key properties of 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene?
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene has a molecular weight of 355.22 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene is sourced from PubChem (CID 82799024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).