1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene

C16H16BrFO — CID 61096683

IUPAC1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene
SMILESCOCCc1ccc(C(Br)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H16BrFO/c1-19-11-10-12-2-4-13(5-3-12)16(17)14-6-8-15(18)9-7-14/h2-9,16H,10-11H2,1H3
InChIKeyIKYIEZOPUJKHAQ-UHFFFAOYSA-N
MW323.21 g/mol
LogP4.50
Rot. Bonds5

About 1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene

1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene (PubChem CID 61096683) has the molecular formula C16H16BrFO and a molecular weight of 323.21 g/mol. Its IUPAC name is 1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene.

Molecular Properties

Compound Name1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene
PubChem CID61096683
Molecular FormulaC16H16BrFO
Molecular Weight323.21 g/mol
Exact Mass322.04
IUPAC Name1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene
SMILESCOCCc1ccc(C(Br)c2ccc(F)cc2)cc1
InChIInChI=1S/C16H16BrFO/c1-19-11-10-12-2-4-13(5-3-12)16(17)14-6-8-15(18)9-7-14/h2-9,16H,10-11H2,1H3
InChIKeyIKYIEZOPUJKHAQ-UHFFFAOYSA-N
XLogP4.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 54.50
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

(4-fluorophenyl)-[4-(2-methoxyethyl)phenyl]methanamine
CID 43198335
4-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-fluoro-2-methoxybenzene
CID 81289235
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1,3-difluoro-4-methylbenzene
CID 82799024
1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-3-chloro-5-methylbenzene
CID 81324802
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5-chlorofuran
CID 106689058
1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-3,5-difluorobenzene
CID 61085120
4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene
CID 115369852
ethane;1-fluoro-4-(4-methoxybutyl)benzene
CID 143010320
2,2-difluoro-1-[4-(2-methoxyethyl)phenyl]ethanol
CID 104632700
1-(1-bromo-2-propylpentyl)-4-(2-methoxyethyl)benzene
CID 82988111
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-5,6-dihydro-4H-cyclopenta[b]thiophene
CID 63438030
4-bromo-1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-2-fluorobenzene
CID 63429439

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene?
The IUPAC name of 1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene (CID 61096683) is 1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene.
What is the SMILES notation for 1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene?
The canonical SMILES for 1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene is COCCc1ccc(C(Br)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene?
The InChIKey is IKYIEZOPUJKHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFO/c1-19-11-10-12-2-4-13(5-3-12)16(17)14-6-8-15(18)9-7-14/h2-9,16H,10-11H2,1H3.
What are the key properties of 1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene?
1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene has a molecular weight of 323.21 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-fluorophenyl)methyl]-4-(2-methoxyethyl)benzene is sourced from PubChem (CID 61096683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).