1-[bromo-(3-propoxyphenyl)methyl]-2,4-difluoro-5-methylbenzene

C17H17BrF2O — CID 79724079

IUPAC1-[bromo-(3-propoxyphenyl)methyl]-2,4-difluoro-5-methylbenzene
SMILESCCCOc1cccc(C(Br)c2cc(C)c(F)cc2F)c1
InChIInChI=1S/C17H17BrF2O/c1-3-7-21-13-6-4-5-12(9-13)17(18)14-8-11(2)15(19)10-16(14)20/h4-6,8-10,17H,3,7H2,1-2H3
InChIKeyVIOQBJOYVZKKMC-UHFFFAOYSA-N
MW355.22 g/mol
LogP5.55
Rot. Bonds5

About 1-[bromo-(3-propoxyphenyl)methyl]-2,4-difluoro-5-methylbenzene

1-[bromo-(3-propoxyphenyl)methyl]-2,4-difluoro-5-methylbenzene (PubChem CID 79724079) has the molecular formula C17H17BrF2O and a molecular weight of 355.22 g/mol. Its IUPAC name is 1-[bromo-(3-propoxyphenyl)methyl]-2,4-difluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[bromo-(3-propoxyphenyl)methyl]-2,4-difluoro-5-methylbenzene
PubChem CID79724079
Molecular FormulaC17H17BrF2O
Molecular Weight355.22 g/mol
Exact Mass354.04
IUPAC Name1-[bromo-(3-propoxyphenyl)methyl]-2,4-difluoro-5-methylbenzene
SMILESCCCOc1cccc(C(Br)c2cc(C)c(F)cc2F)c1
InChIInChI=1S/C17H17BrF2O/c1-3-7-21-13-6-4-5-12(9-13)17(18)14-8-11(2)15(19)10-16(14)20/h4-6,8-10,17H,3,7H2,1-2H3
InChIKeyVIOQBJOYVZKKMC-UHFFFAOYSA-N
XLogP5.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.22
LogP ≤ 55.55
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

1-(4-fluoro-3-methylphenyl)-N-methyl-1-(3-propoxyphenyl)methanamine
CID 79723526
2-(2-fluoroanilino)-2-(3-propoxyphenyl)ethanol
CID 62500445
1-[bromo-(3-propan-2-yloxyphenyl)methyl]-2,4,5-trifluorobenzene
CID 103304174
(2,3-difluorophenyl)-(3-propoxyphenyl)methanamine
CID 115861923
(3,4-difluorophenyl)-(3-propoxyphenyl)methanamine
CID 62920523
4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene
CID 63431622
1-(1-bromo-2-phenylethyl)-3-propoxybenzene
CID 63529881
N-methyl-1-(2-methylphenyl)-1-(3-propoxyphenyl)methanamine
CID 115794851
4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene
CID 63437544
4-amino-3-(3-propoxyphenyl)pentan-1-ol
CID 66092391
2-(2,6-dimethylphenyl)-1-(3-propoxyphenyl)ethanamine
CID 105024540
[(2-methylphenyl)-(3-propoxyphenyl)methyl]hydrazine
CID 105286114

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(3-propoxyphenyl)methyl]-2,4-difluoro-5-methylbenzene?
The IUPAC name of 1-[bromo-(3-propoxyphenyl)methyl]-2,4-difluoro-5-methylbenzene (CID 79724079) is 1-[bromo-(3-propoxyphenyl)methyl]-2,4-difluoro-5-methylbenzene.
What is the SMILES notation for 1-[bromo-(3-propoxyphenyl)methyl]-2,4-difluoro-5-methylbenzene?
The canonical SMILES for 1-[bromo-(3-propoxyphenyl)methyl]-2,4-difluoro-5-methylbenzene is CCCOc1cccc(C(Br)c2cc(C)c(F)cc2F)c1.
What is the InChIKey of 1-[bromo-(3-propoxyphenyl)methyl]-2,4-difluoro-5-methylbenzene?
The InChIKey is VIOQBJOYVZKKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF2O/c1-3-7-21-13-6-4-5-12(9-13)17(18)14-8-11(2)15(19)10-16(14)20/h4-6,8-10,17H,3,7H2,1-2H3.
What are the key properties of 1-[bromo-(3-propoxyphenyl)methyl]-2,4-difluoro-5-methylbenzene?
1-[bromo-(3-propoxyphenyl)methyl]-2,4-difluoro-5-methylbenzene has a molecular weight of 355.22 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(3-propoxyphenyl)methyl]-2,4-difluoro-5-methylbenzene is sourced from PubChem (CID 79724079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).