1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene

C10H9BrF4O — CID 86068630

IUPAC1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene
SMILESFC(F)C(F)(F)COc1cccc(CBr)c1
InChIInChI=1S/C10H9BrF4O/c11-5-7-2-1-3-8(4-7)16-6-10(14,15)9(12)13/h1-4,9H,5-6H2
InChIKeyBQCWKGNSHWBFRR-UHFFFAOYSA-N
MW301.08 g/mol
LogP3.86
Rot. Bonds5

About 1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene

1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene (PubChem CID 86068630) has the molecular formula C10H9BrF4O and a molecular weight of 301.08 g/mol. Its IUPAC name is 1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene
PubChem CID86068630
Molecular FormulaC10H9BrF4O
Molecular Weight301.08 g/mol
Exact Mass299.98
IUPAC Name1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene
SMILESFC(F)C(F)(F)COc1cccc(CBr)c1
InChIInChI=1S/C10H9BrF4O/c11-5-7-2-1-3-8(4-7)16-6-10(14,15)9(12)13/h1-4,9H,5-6H2
InChIKeyBQCWKGNSHWBFRR-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.08
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methanamine
CID 29004952
[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methanamine;hydrochloride
CID 129160857
1-(bromomethyl)-3-[4-[3-(bromomethyl)phenoxy]butoxy]benzene
CID 71444905
1-(bromomethyl)-3-[chloro(difluoro)methoxy]benzene
CID 167725245
1-(bromomethyl)-3-[[4-(trifluoromethoxy)phenyl]methoxy]benzene
CID 43324698
1-(4-bromobutoxy)-3-(bromomethyl)benzene
CID 177328474
1-(bromomethyl)-3-(2-ethylbutoxy)benzene
CID 82928230
[3-bromo-5-(2,2,3,3-tetrafluoropropoxy)phenyl]methanamine
CID 102814566
2-(2,2,3,3-tetrafluoropropoxy)anthracene-9,10-dione
CID 21180057
3-[2-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methylamino]ethyl]-1H-indol-5-amine
CID 87916629
ethane;2-(6-fluoro-1H-indol-3-yl)-N-[[3-(2,2,3,3-tetrafluoropropoxy)phenyl]methyl]ethanamine
CID 145379953
[3-(2,2,2-trifluoroethoxy)phenyl]methanamine;hydrochloride
CID 131887014

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene?
The IUPAC name of 1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene (CID 86068630) is 1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene is FC(F)C(F)(F)COc1cccc(CBr)c1.
What is the InChIKey of 1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene?
The InChIKey is BQCWKGNSHWBFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF4O/c11-5-7-2-1-3-8(4-7)16-6-10(14,15)9(12)13/h1-4,9H,5-6H2.
What are the key properties of 1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene?
1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene has a molecular weight of 301.08 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-(2,2,3,3-tetrafluoropropoxy)benzene is sourced from PubChem (CID 86068630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).