4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene

C16H16BrFO — CID 63437544

IUPAC4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene
SMILESCCOc1ccc(C(Br)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C16H16BrFO/c1-3-19-14-8-6-12(7-9-14)16(17)13-5-4-11(2)15(18)10-13/h4-10,16H,3H2,1-2H3
InChIKeyOWIGWMWLRWJVHT-UHFFFAOYSA-N
MW323.21 g/mol
LogP5.02
Rot. Bonds4

About 4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene

4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene (PubChem CID 63437544) has the molecular formula C16H16BrFO and a molecular weight of 323.21 g/mol. Its IUPAC name is 4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene.

Molecular Properties

Compound Name4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene
PubChem CID63437544
Molecular FormulaC16H16BrFO
Molecular Weight323.21 g/mol
Exact Mass322.04
IUPAC Name4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene
SMILESCCOc1ccc(C(Br)c2ccc(C)c(F)c2)cc1
InChIInChI=1S/C16H16BrFO/c1-3-19-14-8-6-12(7-9-14)16(17)13-5-4-11(2)15(18)10-13/h4-10,16H,3H2,1-2H3
InChIKeyOWIGWMWLRWJVHT-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.21
LogP ≤ 55.02
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-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene
CID 63437396
2-[bromo-(4-ethoxyphenyl)methyl]-5-fluoro-1,3-dimethylbenzene
CID 106880050
N-[(4-ethoxyphenyl)-(3-fluoro-4-methylphenyl)methyl]ethanamine
CID 43489450
3-[bromo-(4-ethoxyphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 63442220
4-bromo-1-[bromo-(4-ethoxyphenyl)methyl]-2-fluorobenzene
CID 55200086
1-[bromo-(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene
CID 79217159
1-[bromo-(4-ethoxyphenyl)methyl]-3,5-dichlorobenzene
CID 55199898
1-[bromo-(4-ethoxyphenyl)methyl]-3-iodobenzene
CID 63437226
1-[bromo-(4-ethoxyphenyl)methyl]-3-chloro-5-methylbenzene
CID 81324561
4-[bromo-(3,4-dichlorophenyl)methyl]-2-fluoro-1-methylbenzene
CID 55197637
1-[bromo-(3-fluoro-4-methylphenyl)methyl]-2,4-dimethylbenzene
CID 55197419
4-[bromo-(4-propan-2-yloxyphenyl)methyl]-1-fluoro-2-methylbenzene
CID 63441611

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene?
The IUPAC name of 4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene (CID 63437544) is 4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene.
What is the SMILES notation for 4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene?
The canonical SMILES for 4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene is CCOc1ccc(C(Br)c2ccc(C)c(F)c2)cc1.
What is the InChIKey of 4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene?
The InChIKey is OWIGWMWLRWJVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFO/c1-3-19-14-8-6-12(7-9-14)16(17)13-5-4-11(2)15(18)10-13/h4-10,16H,3H2,1-2H3.
What are the key properties of 4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene?
4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene has a molecular weight of 323.21 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(4-ethoxyphenyl)methyl]-2-fluoro-1-methylbenzene is sourced from PubChem (CID 63437544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).