2-bromo-1-[(1R)-1-[(2R)-2-methylbutoxy]ethyl]-4-(trifluoromethyl)benzene

C14H18BrF3O — CID 118486788

IUPAC2-bromo-1-[(1R)-1-[(2R)-2-methylbutoxy]ethyl]-4-(trifluoromethyl)benzene
SMILESCC[C@@H](C)CO[C@H](C)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C14H18BrF3O/c1-4-9(2)8-19-10(3)12-6-5-11(7-13(12)15)14(16,17)18/h5-7,9-10H,4,8H2,1-3H3/t9-,10-/m1/s1
InChIKeyXACRKJZDMHAYBC-NXEZZACHSA-N
MW339.20 g/mol
LogP5.59
Rot. Bonds5

About 2-bromo-1-[(1R)-1-[(2R)-2-methylbutoxy]ethyl]-4-(trifluoromethyl)benzene

2-bromo-1-[(1R)-1-[(2R)-2-methylbutoxy]ethyl]-4-(trifluoromethyl)benzene (PubChem CID 118486788) has the molecular formula C14H18BrF3O and a molecular weight of 339.20 g/mol. Its IUPAC name is 2-bromo-1-[(1R)-1-[(2R)-2-methylbutoxy]ethyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-[(1R)-1-[(2R)-2-methylbutoxy]ethyl]-4-(trifluoromethyl)benzene
PubChem CID118486788
Molecular FormulaC14H18BrF3O
Molecular Weight339.20 g/mol
Exact Mass338.05
IUPAC Name2-bromo-1-[(1R)-1-[(2R)-2-methylbutoxy]ethyl]-4-(trifluoromethyl)benzene
SMILESCC[C@@H](C)CO[C@H](C)c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C14H18BrF3O/c1-4-9(2)8-19-10(3)12-6-5-11(7-13(12)15)14(16,17)18/h5-7,9-10H,4,8H2,1-3H3/t9-,10-/m1/s1
InChIKeyXACRKJZDMHAYBC-NXEZZACHSA-N
XLogP5.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.20
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Bromo-5-fluorobenzyl alcohol, tert.-butyl ether
CID 91730098
1,1'-Biphenyl, 3-bromo-4'-(ethoxymethyl)-
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1-Bromo-4-fluoro-2-(methoxymethyl)benzene
CID 2769414
1-Bromo-3-((propan-2-yloxy)methyl)benzene
CID 57573841
Ether, alpha-(bromomethyl)-p-isopropylbenzyl pentyl
CID 30566
Ether, alpha-(bromomethyl)-p-hexylbenzyl 2-ethylhexyl
CID 30569
1-Bromo-3-[(2-methylpropoxy)methyl]benzene
CID 61531714
4-Bromo-1-fluoro-2-(methoxymethyl)benzene
CID 2769415
2-Bromo-4-fluoro-1-(methoxymethyl)benzene
CID 61531571
1-Bromo-2-fluoro-3-(methoxymethyl)benzene
CID 70660929
1-Bromo-2-(1-methoxyethyl)benzene
CID 85099890
(2R,3S)-3-bromo-2-[4-(trifluoromethyl)phenyl]oxane
CID 139247600

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[(1R)-1-[(2R)-2-methylbutoxy]ethyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1-[(1R)-1-[(2R)-2-methylbutoxy]ethyl]-4-(trifluoromethyl)benzene (CID 118486788) is 2-bromo-1-[(1R)-1-[(2R)-2-methylbutoxy]ethyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1-[(1R)-1-[(2R)-2-methylbutoxy]ethyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1-[(1R)-1-[(2R)-2-methylbutoxy]ethyl]-4-(trifluoromethyl)benzene is CC[C@@H](C)CO[C@H](C)c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-1-[(1R)-1-[(2R)-2-methylbutoxy]ethyl]-4-(trifluoromethyl)benzene?
The InChIKey is XACRKJZDMHAYBC-NXEZZACHSA-N. The full InChI is InChI=1S/C14H18BrF3O/c1-4-9(2)8-19-10(3)12-6-5-11(7-13(12)15)14(16,17)18/h5-7,9-10H,4,8H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of 2-bromo-1-[(1R)-1-[(2R)-2-methylbutoxy]ethyl]-4-(trifluoromethyl)benzene?
2-bromo-1-[(1R)-1-[(2R)-2-methylbutoxy]ethyl]-4-(trifluoromethyl)benzene has a molecular weight of 339.20 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(1R)-1-[(2R)-2-methylbutoxy]ethyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 118486788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).