1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene

C9H7BrF4O — CID 14718800

IUPAC1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene
SMILESCOCc1c(F)c(F)c(CBr)c(F)c1F
InChIInChI=1S/C9H7BrF4O/c1-15-3-5-8(13)6(11)4(2-10)7(12)9(5)14/h2-3H2,1H3
InChIKeyZTARHONQZINXLM-UHFFFAOYSA-N
MW287.05 g/mol
LogP3.28
Rot. Bonds3

About 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene

1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene (PubChem CID 14718800) has the molecular formula C9H7BrF4O and a molecular weight of 287.05 g/mol. Its IUPAC name is 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene
PubChem CID14718800
Molecular FormulaC9H7BrF4O
Molecular Weight287.05 g/mol
Exact Mass285.96
IUPAC Name1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene
SMILESCOCc1c(F)c(F)c(CBr)c(F)c1F
InChIInChI=1S/C9H7BrF4O/c1-15-3-5-8(13)6(11)4(2-10)7(12)9(5)14/h2-3H2,1H3
InChIKeyZTARHONQZINXLM-UHFFFAOYSA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.05
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene?
The IUPAC name of 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene (CID 14718800) is 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene.
What is the SMILES notation for 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene?
The canonical SMILES for 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene is COCc1c(F)c(F)c(CBr)c(F)c1F.
What is the InChIKey of 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene?
The InChIKey is ZTARHONQZINXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF4O/c1-15-3-5-8(13)6(11)4(2-10)7(12)9(5)14/h2-3H2,1H3.
What are the key properties of 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene?
1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene has a molecular weight of 287.05 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2,3,5,6-tetrafluoro-4-(methoxymethyl)benzene is sourced from PubChem (CID 14718800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).