1-bromo-4-propylbenzene;[4-[(2,6-difluoro-4-propylphenoxy)methyl]phenyl]boronic acid

C25H28BBrF2O3 — CID 158865853

IUPAC1-bromo-4-propylbenzene;[4-[(2,6-difluoro-4-propylphenoxy)methyl]phenyl]boronic acid
SMILESCCCc1cc(F)c(OCc2ccc(B(O)O)cc2)c(F)c1.CCCc1ccc(Br)cc1
InChIInChI=1S/C16H17BF2O3.C9H11Br/c1-2-3-12-8-14(18)16(15(19)9-12)22-10-11-4-6-13(7-5-11)17(20)21;1-2-3-8-4-6-9(10)7-5-8/h4-9,20-21H,2-3,10H2,1H3;4-7H,2-3H2,1H3
InChIKeyJBFKESOVLHLYHR-UHFFFAOYSA-N
MW505.21 g/mol
LogP5.58
Rot. Bonds8

About 1-bromo-4-propylbenzene;[4-[(2,6-difluoro-4-propylphenoxy)methyl]phenyl]boronic acid

1-bromo-4-propylbenzene;[4-[(2,6-difluoro-4-propylphenoxy)methyl]phenyl]boronic acid (PubChem CID 158865853) has the molecular formula C25H28BBrF2O3 and a molecular weight of 505.21 g/mol. Its IUPAC name is 1-bromo-4-propylbenzene;[4-[(2,6-difluoro-4-propylphenoxy)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name1-bromo-4-propylbenzene;[4-[(2,6-difluoro-4-propylphenoxy)methyl]phenyl]boronic acid
PubChem CID158865853
Molecular FormulaC25H28BBrF2O3
Molecular Weight505.21 g/mol
Exact Mass504.13
IUPAC Name1-bromo-4-propylbenzene;[4-[(2,6-difluoro-4-propylphenoxy)methyl]phenyl]boronic acid
SMILESCCCc1cc(F)c(OCc2ccc(B(O)O)cc2)c(F)c1.CCCc1ccc(Br)cc1
InChIInChI=1S/C16H17BF2O3.C9H11Br/c1-2-3-12-8-14(18)16(15(19)9-12)22-10-11-4-6-13(7-5-11)17(20)21;1-2-3-8-4-6-9(10)7-5-8/h4-9,20-21H,2-3,10H2,1H3;4-7H,2-3H2,1H3
InChIKeyJBFKESOVLHLYHR-UHFFFAOYSA-N
XLogP5.58
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.21
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[(4-bromophenyl)methoxy]-3,5-difluorophenyl]methyl]ethanamine
CID 79882222
[4-[(4-bromophenyl)methoxy]-3,5-difluorophenyl]methanamine
CID 79886388
1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]-2-[(3,4,5-trifluorophenyl)methoxy]benzene
CID 90410644
[2-fluoro-5-[(4-propylphenoxy)methyl]phenyl]boronic acid
CID 62548043
(2,6-difluoro-4-propylphenyl)boronic acid
CID 19783701
5-bromo-1,3-difluoro-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 118408184
magnesium;1-bromo-4-propylbenzene;hydride
CID 173224874
2-[4-[(3-bromo-4-fluorophenyl)methoxy]-3,5-difluorophenyl]ethanamine
CID 79882250
[4-[(4-boronophenoxy)methyl]phenyl]boronic acid
CID 58343824
1,3-difluoro-2-[[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]methoxy]-5-pentylbenzene
CID 130191414
[3-[(2,6-difluorophenoxy)methyl]phenyl]boronic acid
CID 81270236
2-[4-[(4-bromo-2-fluorophenyl)methoxy]-3,5-difluorophenyl]ethanamine
CID 79882262

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-propylbenzene;[4-[(2,6-difluoro-4-propylphenoxy)methyl]phenyl]boronic acid?
The IUPAC name of 1-bromo-4-propylbenzene;[4-[(2,6-difluoro-4-propylphenoxy)methyl]phenyl]boronic acid (CID 158865853) is 1-bromo-4-propylbenzene;[4-[(2,6-difluoro-4-propylphenoxy)methyl]phenyl]boronic acid.
What is the SMILES notation for 1-bromo-4-propylbenzene;[4-[(2,6-difluoro-4-propylphenoxy)methyl]phenyl]boronic acid?
The canonical SMILES for 1-bromo-4-propylbenzene;[4-[(2,6-difluoro-4-propylphenoxy)methyl]phenyl]boronic acid is CCCc1cc(F)c(OCc2ccc(B(O)O)cc2)c(F)c1.CCCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-propylbenzene;[4-[(2,6-difluoro-4-propylphenoxy)methyl]phenyl]boronic acid?
The InChIKey is JBFKESOVLHLYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BF2O3.C9H11Br/c1-2-3-12-8-14(18)16(15(19)9-12)22-10-11-4-6-13(7-5-11)17(20)21;1-2-3-8-4-6-9(10)7-5-8/h4-9,20-21H,2-3,10H2,1H3;4-7H,2-3H2,1H3.
What are the key properties of 1-bromo-4-propylbenzene;[4-[(2,6-difluoro-4-propylphenoxy)methyl]phenyl]boronic acid?
1-bromo-4-propylbenzene;[4-[(2,6-difluoro-4-propylphenoxy)methyl]phenyl]boronic acid has a molecular weight of 505.21 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-propylbenzene;[4-[(2,6-difluoro-4-propylphenoxy)methyl]phenyl]boronic acid is sourced from PubChem (CID 158865853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).