1-bromo-4-(1,1-difluoro-2-methoxyethyl)benzene

C9H9BrF2O — CID 126529509

IUPAC1-bromo-4-(1,1-difluoro-2-methoxyethyl)benzene
SMILESCOCC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrF2O/c1-13-6-9(11,12)7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
InChIKeyTZJVWNNIQIIPPN-UHFFFAOYSA-N
MW251.07 g/mol
LogP3.19
Rot. Bonds3

About 1-bromo-4-(1,1-difluoro-2-methoxyethyl)benzene

1-bromo-4-(1,1-difluoro-2-methoxyethyl)benzene (PubChem CID 126529509) has the molecular formula C9H9BrF2O and a molecular weight of 251.07 g/mol. Its IUPAC name is 1-bromo-4-(1,1-difluoro-2-methoxyethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1,1-difluoro-2-methoxyethyl)benzene
PubChem CID126529509
Molecular FormulaC9H9BrF2O
Molecular Weight251.07 g/mol
Exact Mass249.98
IUPAC Name1-bromo-4-(1,1-difluoro-2-methoxyethyl)benzene
SMILESCOCC(F)(F)c1ccc(Br)cc1
InChIInChI=1S/C9H9BrF2O/c1-13-6-9(11,12)7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
InChIKeyTZJVWNNIQIIPPN-UHFFFAOYSA-N
XLogP3.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.07
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1,1-difluoro-2-methoxyethyl)benzene?
The IUPAC name of 1-bromo-4-(1,1-difluoro-2-methoxyethyl)benzene (CID 126529509) is 1-bromo-4-(1,1-difluoro-2-methoxyethyl)benzene.
What is the SMILES notation for 1-bromo-4-(1,1-difluoro-2-methoxyethyl)benzene?
The canonical SMILES for 1-bromo-4-(1,1-difluoro-2-methoxyethyl)benzene is COCC(F)(F)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(1,1-difluoro-2-methoxyethyl)benzene?
The InChIKey is TZJVWNNIQIIPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2O/c1-13-6-9(11,12)7-2-4-8(10)5-3-7/h2-5H,6H2,1H3.
What are the key properties of 1-bromo-4-(1,1-difluoro-2-methoxyethyl)benzene?
1-bromo-4-(1,1-difluoro-2-methoxyethyl)benzene has a molecular weight of 251.07 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1,1-difluoro-2-methoxyethyl)benzene is sourced from PubChem (CID 126529509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).