1-[2-(bromomethyl)pentoxy]-3,5-difluorobenzene

C12H15BrF2O — CID 65010768

IUPAC1-[2-(bromomethyl)pentoxy]-3,5-difluorobenzene
SMILESCCCC(CBr)COc1cc(F)cc(F)c1
InChIInChI=1S/C12H15BrF2O/c1-2-3-9(7-13)8-16-12-5-10(14)4-11(15)6-12/h4-6,9H,2-3,7-8H2,1H3
InChIKeyVNGFOKCWERYSAL-UHFFFAOYSA-N
MW293.15 g/mol
LogP4.15
Rot. Bonds6

About 1-[2-(bromomethyl)pentoxy]-3,5-difluorobenzene

1-[2-(bromomethyl)pentoxy]-3,5-difluorobenzene (PubChem CID 65010768) has the molecular formula C12H15BrF2O and a molecular weight of 293.15 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pentoxy]-3,5-difluorobenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)pentoxy]-3,5-difluorobenzene
PubChem CID65010768
Molecular FormulaC12H15BrF2O
Molecular Weight293.15 g/mol
Exact Mass292.03
IUPAC Name1-[2-(bromomethyl)pentoxy]-3,5-difluorobenzene
SMILESCCCC(CBr)COc1cc(F)cc(F)c1
InChIInChI=1S/C12H15BrF2O/c1-2-3-9(7-13)8-16-12-5-10(14)4-11(15)6-12/h4-6,9H,2-3,7-8H2,1H3
InChIKeyVNGFOKCWERYSAL-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)pentoxy]-3,5-difluorobenzene?
The IUPAC name of 1-[2-(bromomethyl)pentoxy]-3,5-difluorobenzene (CID 65010768) is 1-[2-(bromomethyl)pentoxy]-3,5-difluorobenzene.
What is the SMILES notation for 1-[2-(bromomethyl)pentoxy]-3,5-difluorobenzene?
The canonical SMILES for 1-[2-(bromomethyl)pentoxy]-3,5-difluorobenzene is CCCC(CBr)COc1cc(F)cc(F)c1.
What is the InChIKey of 1-[2-(bromomethyl)pentoxy]-3,5-difluorobenzene?
The InChIKey is VNGFOKCWERYSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2O/c1-2-3-9(7-13)8-16-12-5-10(14)4-11(15)6-12/h4-6,9H,2-3,7-8H2,1H3.
What are the key properties of 1-[2-(bromomethyl)pentoxy]-3,5-difluorobenzene?
1-[2-(bromomethyl)pentoxy]-3,5-difluorobenzene has a molecular weight of 293.15 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pentoxy]-3,5-difluorobenzene is sourced from PubChem (CID 65010768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).