1-bromo-3-[3,3-difluoro-1-(methoxymethyl)cyclobutyl]benzene

C12H13BrF2O — CID 170736972

IUPAC1-bromo-3-[3,3-difluoro-1-(methoxymethyl)cyclobutyl]benzene
SMILESCOCC1(c2cccc(Br)c2)CC(F)(F)C1
InChIInChI=1S/C12H13BrF2O/c1-16-8-11(6-12(14,15)7-11)9-3-2-4-10(13)5-9/h2-5H,6-8H2,1H3
InChIKeyRUVNZPMLPPMEDQ-UHFFFAOYSA-N
MW291.13 g/mol
LogP3.76
Rot. Bonds3

About 1-bromo-3-[3,3-difluoro-1-(methoxymethyl)cyclobutyl]benzene

1-bromo-3-[3,3-difluoro-1-(methoxymethyl)cyclobutyl]benzene (PubChem CID 170736972) has the molecular formula C12H13BrF2O and a molecular weight of 291.13 g/mol. Its IUPAC name is 1-bromo-3-[3,3-difluoro-1-(methoxymethyl)cyclobutyl]benzene.

Molecular Properties

Compound Name1-bromo-3-[3,3-difluoro-1-(methoxymethyl)cyclobutyl]benzene
PubChem CID170736972
Molecular FormulaC12H13BrF2O
Molecular Weight291.13 g/mol
Exact Mass290.01
IUPAC Name1-bromo-3-[3,3-difluoro-1-(methoxymethyl)cyclobutyl]benzene
SMILESCOCC1(c2cccc(Br)c2)CC(F)(F)C1
InChIInChI=1S/C12H13BrF2O/c1-16-8-11(6-12(14,15)7-11)9-3-2-4-10(13)5-9/h2-5H,6-8H2,1H3
InChIKeyRUVNZPMLPPMEDQ-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.13
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[3,3-difluoro-1-(methoxymethyl)cyclobutyl]benzene?
The IUPAC name of 1-bromo-3-[3,3-difluoro-1-(methoxymethyl)cyclobutyl]benzene (CID 170736972) is 1-bromo-3-[3,3-difluoro-1-(methoxymethyl)cyclobutyl]benzene.
What is the SMILES notation for 1-bromo-3-[3,3-difluoro-1-(methoxymethyl)cyclobutyl]benzene?
The canonical SMILES for 1-bromo-3-[3,3-difluoro-1-(methoxymethyl)cyclobutyl]benzene is COCC1(c2cccc(Br)c2)CC(F)(F)C1.
What is the InChIKey of 1-bromo-3-[3,3-difluoro-1-(methoxymethyl)cyclobutyl]benzene?
The InChIKey is RUVNZPMLPPMEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O/c1-16-8-11(6-12(14,15)7-11)9-3-2-4-10(13)5-9/h2-5H,6-8H2,1H3.
What are the key properties of 1-bromo-3-[3,3-difluoro-1-(methoxymethyl)cyclobutyl]benzene?
1-bromo-3-[3,3-difluoro-1-(methoxymethyl)cyclobutyl]benzene has a molecular weight of 291.13 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[3,3-difluoro-1-(methoxymethyl)cyclobutyl]benzene is sourced from PubChem (CID 170736972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).