4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene

C17H18BrFO — CID 60627973

IUPAC4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene
SMILESCC(C)(C)c1ccc(OCc2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H18BrFO/c1-17(2,3)13-5-8-15(9-6-13)20-11-12-4-7-14(18)10-16(12)19/h4-10H,11H2,1-3H3
InChIKeyLFRXHJZRBTUWJM-UHFFFAOYSA-N
MW337.23 g/mol
LogP5.46
Rot. Bonds3

About 4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene

4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene (PubChem CID 60627973) has the molecular formula C17H18BrFO and a molecular weight of 337.23 g/mol. Its IUPAC name is 4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene.

Molecular Properties

Compound Name4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene
PubChem CID60627973
Molecular FormulaC17H18BrFO
Molecular Weight337.23 g/mol
Exact Mass336.05
IUPAC Name4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene
SMILESCC(C)(C)c1ccc(OCc2ccc(Br)cc2F)cc1
InChIInChI=1S/C17H18BrFO/c1-17(2,3)13-5-8-15(9-6-13)20-11-12-4-7-14(18)10-16(12)19/h4-10H,11H2,1-3H3
InChIKeyLFRXHJZRBTUWJM-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.23
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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4-bromo-2-fluoro-1-[(4-methylsulfonylphenoxy)methyl]benzene
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1-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-2-methylbenzene
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1-[(4-bromophenoxy)methyl]-2,4-difluorobenzene
CID 63531797
1-[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]propan-2-one
CID 115495326
1-[(4-bromophenoxy)methyl]-4-chloro-2-fluorobenzene
CID 97046774
5-[(4-bromo-2-fluorophenyl)methoxy]-2-fluoropyridine
CID 115282947
4-bromo-2-fluoro-1-[[3-(trifluoromethyl)phenoxy]methyl]benzene
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N-[[4-[(4-bromo-2-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63500958
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CID 103567000

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene?
The IUPAC name of 4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene (CID 60627973) is 4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene.
What is the SMILES notation for 4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene?
The canonical SMILES for 4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene is CC(C)(C)c1ccc(OCc2ccc(Br)cc2F)cc1.
What is the InChIKey of 4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene?
The InChIKey is LFRXHJZRBTUWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrFO/c1-17(2,3)13-5-8-15(9-6-13)20-11-12-4-7-14(18)10-16(12)19/h4-10H,11H2,1-3H3.
What are the key properties of 4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene?
4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene has a molecular weight of 337.23 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(4-tert-butylphenoxy)methyl]-2-fluorobenzene is sourced from PubChem (CID 60627973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).