1-bromo-3-fluoro-2-(3-methylbut-1-ynyl)-4-phenylmethoxybenzene

C18H16BrFO — CID 156877177

IUPAC1-bromo-3-fluoro-2-(3-methylbut-1-ynyl)-4-phenylmethoxybenzene
SMILESCC(C)C#Cc1c(Br)ccc(OCc2ccccc2)c1F
InChIInChI=1S/C18H16BrFO/c1-13(2)8-9-15-16(19)10-11-17(18(15)20)21-12-14-6-4-3-5-7-14/h3-7,10-11,13H,12H2,1-2H3
InChIKeyXLZDKCZPBSCGNA-UHFFFAOYSA-N
MW347.23 g/mol
LogP5.17
Rot. Bonds3

About 1-bromo-3-fluoro-2-(3-methylbut-1-ynyl)-4-phenylmethoxybenzene

1-bromo-3-fluoro-2-(3-methylbut-1-ynyl)-4-phenylmethoxybenzene (PubChem CID 156877177) has the molecular formula C18H16BrFO and a molecular weight of 347.23 g/mol. Its IUPAC name is 1-bromo-3-fluoro-2-(3-methylbut-1-ynyl)-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-bromo-3-fluoro-2-(3-methylbut-1-ynyl)-4-phenylmethoxybenzene
PubChem CID156877177
Molecular FormulaC18H16BrFO
Molecular Weight347.23 g/mol
Exact Mass346.04
IUPAC Name1-bromo-3-fluoro-2-(3-methylbut-1-ynyl)-4-phenylmethoxybenzene
SMILESCC(C)C#Cc1c(Br)ccc(OCc2ccccc2)c1F
InChIInChI=1S/C18H16BrFO/c1-13(2)8-9-15-16(19)10-11-17(18(15)20)21-12-14-6-4-3-5-7-14/h3-7,10-11,13H,12H2,1-2H3
InChIKeyXLZDKCZPBSCGNA-UHFFFAOYSA-N
XLogP5.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.23
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(6-bromo-2-fluoro-3-phenylmethoxyphenyl)propan-1-ol
CID 171367246
2,3-difluoro-1-methyl-4-phenylmethoxybenzene
CID 57470603
1-(6-bromo-2-fluoro-3-phenylmethoxyphenyl)pentan-1-ol
CID 171367389
(6-bromo-2-fluoro-3-phenylmethoxyphenyl)-cyclopropylmethanol
CID 171366387
1-ethenyl-2,3-difluoro-4-phenylmethoxybenzene
CID 172563052
1,3-difluoro-2-methylsulfanyl-4-phenylmethoxybenzene
CID 164892505
1-bromo-3-iodo-2-methyl-4-phenylmethoxybenzene
CID 134498356
1-(2-fluoro-6-methoxy-3-phenylmethoxyphenyl)propan-2-ol
CID 117469072
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
1-(4-bromophenyl)-2,3-difluoro-4-phenylmethoxybenzene
CID 54164319
1-bromo-5-fluoro-4-methyl-2-phenylmethoxybenzene
CID 164894745

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-2-(3-methylbut-1-ynyl)-4-phenylmethoxybenzene?
The IUPAC name of 1-bromo-3-fluoro-2-(3-methylbut-1-ynyl)-4-phenylmethoxybenzene (CID 156877177) is 1-bromo-3-fluoro-2-(3-methylbut-1-ynyl)-4-phenylmethoxybenzene.
What is the SMILES notation for 1-bromo-3-fluoro-2-(3-methylbut-1-ynyl)-4-phenylmethoxybenzene?
The canonical SMILES for 1-bromo-3-fluoro-2-(3-methylbut-1-ynyl)-4-phenylmethoxybenzene is CC(C)C#Cc1c(Br)ccc(OCc2ccccc2)c1F.
What is the InChIKey of 1-bromo-3-fluoro-2-(3-methylbut-1-ynyl)-4-phenylmethoxybenzene?
The InChIKey is XLZDKCZPBSCGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFO/c1-13(2)8-9-15-16(19)10-11-17(18(15)20)21-12-14-6-4-3-5-7-14/h3-7,10-11,13H,12H2,1-2H3.
What are the key properties of 1-bromo-3-fluoro-2-(3-methylbut-1-ynyl)-4-phenylmethoxybenzene?
1-bromo-3-fluoro-2-(3-methylbut-1-ynyl)-4-phenylmethoxybenzene has a molecular weight of 347.23 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-fluoro-2-(3-methylbut-1-ynyl)-4-phenylmethoxybenzene is sourced from PubChem (CID 156877177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).