5-bromo-1-methyl-4-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane

C18H22BrF3O2 — CID 172571534

IUPAC5-bromo-1-methyl-4-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)C12CC(OCc3ccc(C(F)(F)F)cc3)C(C)(CC1Br)O2
InChIInChI=1S/C18H22BrF3O2/c1-11(2)17-9-15(16(3,24-17)8-14(17)19)23-10-12-4-6-13(7-5-12)18(20,21)22/h4-7,11,14-15H,8-10H2,1-3H3
InChIKeyHZVQDTKHWIAKLU-UHFFFAOYSA-N
MW407.27 g/mol
LogP5.33
Rot. Bonds4

About 5-bromo-1-methyl-4-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane

5-bromo-1-methyl-4-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane (PubChem CID 172571534) has the molecular formula C18H22BrF3O2 and a molecular weight of 407.27 g/mol. Its IUPAC name is 5-bromo-1-methyl-4-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-bromo-1-methyl-4-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane
PubChem CID172571534
Molecular FormulaC18H22BrF3O2
Molecular Weight407.27 g/mol
Exact Mass406.08
IUPAC Name5-bromo-1-methyl-4-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)C12CC(OCc3ccc(C(F)(F)F)cc3)C(C)(CC1Br)O2
InChIInChI=1S/C18H22BrF3O2/c1-11(2)17-9-15(16(3,24-17)8-14(17)19)23-10-12-4-6-13(7-5-12)18(20,21)22/h4-7,11,14-15H,8-10H2,1-3H3
InChIKeyHZVQDTKHWIAKLU-UHFFFAOYSA-N
XLogP5.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.27
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,4R,5S)-5-bromo-2-[(2,6-dichlorophenyl)methoxy]-1-methyl-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571524
5-iodo-1-methyl-4-propan-2-yl-2-[[2-(trifluoromethoxy)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane
CID 172571482
(1S,2R,4R,5S)-5-chloro-1-methyl-2-[(2-methylphenyl)methoxy]-4-propan-2-yl-7-oxabicyclo[2.2.1]heptane
CID 172571526
7-[[4-(trifluoromethyl)phenyl]methoxy]bicyclo[2.2.1]hept-2-ene
CID 101131304
[4-(trifluoromethyl)phenyl]methyl 2-aminobutanoate
CID 174480491
(1R)-1-[[4-(trifluoromethyl)phenyl]methoxy]ethanol
CID 162576270
N-methyl-2-[[4-(trifluoromethyl)phenyl]methoxy]cyclohexan-1-amine
CID 102633086
(1R,4S,5R)-5-[(3-fluorophenyl)methoxy]-4-methyl-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
CID 172571642
(2S,3R,4S,6R)-6-methoxy-2-methyl-3-[[4-(trifluoromethyl)phenyl]methoxy]oxan-4-ol
CID 11404406
2,2,5,5-tetramethyl-N-[[4-(trifluoromethyl)phenyl]methyl]oxolan-3-amine
CID 79911059
1-[2-chloro-2-(2,2-dimethylcyclopropyl)ethyl]-4-(trifluoromethyl)benzene
CID 107003119
(1R,4S,5R)-4-methyl-5-[(3-methylphenyl)methoxy]-1-propan-2-yl-7-oxabicyclo[2.2.1]heptan-2-one
CID 172571557

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-4-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of 5-bromo-1-methyl-4-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane (CID 172571534) is 5-bromo-1-methyl-4-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 5-bromo-1-methyl-4-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 5-bromo-1-methyl-4-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane is CC(C)C12CC(OCc3ccc(C(F)(F)F)cc3)C(C)(CC1Br)O2.
What is the InChIKey of 5-bromo-1-methyl-4-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane?
The InChIKey is HZVQDTKHWIAKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrF3O2/c1-11(2)17-9-15(16(3,24-17)8-14(17)19)23-10-12-4-6-13(7-5-12)18(20,21)22/h4-7,11,14-15H,8-10H2,1-3H3.
What are the key properties of 5-bromo-1-methyl-4-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane?
5-bromo-1-methyl-4-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane has a molecular weight of 407.27 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-4-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methoxy]-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 172571534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).