1-[(1R)-1-(bromomethoxy)ethyl]-3,5-bis(trifluoromethyl)benzene

C11H9BrF6O — CID 11152316

IUPAC1-[(1R)-1-(bromomethoxy)ethyl]-3,5-bis(trifluoromethyl)benzene
SMILESC[C@@H](OCBr)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9BrF6O/c1-6(19-5-12)7-2-8(10(13,14)15)4-9(3-7)11(16,17)18/h2-4,6H,5H2,1H3/t6-/m1/s1
InChIKeyNUIVKNWZGLUSHN-ZCFIWIBFSA-N
MW351.08 g/mol
LogP5.15
Rot. Bonds3

About 1-[(1R)-1-(bromomethoxy)ethyl]-3,5-bis(trifluoromethyl)benzene

1-[(1R)-1-(bromomethoxy)ethyl]-3,5-bis(trifluoromethyl)benzene (PubChem CID 11152316) has the molecular formula C11H9BrF6O and a molecular weight of 351.08 g/mol. Its IUPAC name is 1-[(1R)-1-(bromomethoxy)ethyl]-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(1R)-1-(bromomethoxy)ethyl]-3,5-bis(trifluoromethyl)benzene
PubChem CID11152316
Molecular FormulaC11H9BrF6O
Molecular Weight351.08 g/mol
Exact Mass349.97
IUPAC Name1-[(1R)-1-(bromomethoxy)ethyl]-3,5-bis(trifluoromethyl)benzene
SMILESC[C@@H](OCBr)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H9BrF6O/c1-6(19-5-12)7-2-8(10(13,14)15)4-9(3-7)11(16,17)18/h2-4,6H,5H2,1H3/t6-/m1/s1
InChIKeyNUIVKNWZGLUSHN-ZCFIWIBFSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.08
LogP ≤ 55.15
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-[(1R)-1-(bromomethoxy)ethyl]-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[(1R)-1-(bromomethoxy)ethyl]-3,5-bis(trifluoromethyl)benzene (CID 11152316) is 1-[(1R)-1-(bromomethoxy)ethyl]-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(1R)-1-(bromomethoxy)ethyl]-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[(1R)-1-(bromomethoxy)ethyl]-3,5-bis(trifluoromethyl)benzene is C[C@@H](OCBr)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[(1R)-1-(bromomethoxy)ethyl]-3,5-bis(trifluoromethyl)benzene?
The InChIKey is NUIVKNWZGLUSHN-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H9BrF6O/c1-6(19-5-12)7-2-8(10(13,14)15)4-9(3-7)11(16,17)18/h2-4,6H,5H2,1H3/t6-/m1/s1.
What are the key properties of 1-[(1R)-1-(bromomethoxy)ethyl]-3,5-bis(trifluoromethyl)benzene?
1-[(1R)-1-(bromomethoxy)ethyl]-3,5-bis(trifluoromethyl)benzene has a molecular weight of 351.08 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(bromomethoxy)ethyl]-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 11152316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).