1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene

C12H14BrF3O — CID 157010587

IUPAC1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene
SMILESCC(C)CCOc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H14BrF3O/c1-8(2)5-6-17-9-3-4-11(13)10(7-9)12(14,15)16/h3-4,7-8H,5-6H2,1-2H3
InChIKeyJNXNVPTXCINULA-UHFFFAOYSA-N
MW311.14 g/mol
LogP4.89
Rot. Bonds4

About 1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene

1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene (PubChem CID 157010587) has the molecular formula C12H14BrF3O and a molecular weight of 311.14 g/mol. Its IUPAC name is 1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene
PubChem CID157010587
Molecular FormulaC12H14BrF3O
Molecular Weight311.14 g/mol
Exact Mass310.02
IUPAC Name1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene
SMILESCC(C)CCOc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H14BrF3O/c1-8(2)5-6-17-9-3-4-11(13)10(7-9)12(14,15)16/h3-4,7-8H,5-6H2,1-2H3
InChIKeyJNXNVPTXCINULA-UHFFFAOYSA-N
XLogP4.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-methylpentoxy)-2-(trifluoromethyl)aniline
CID 28995037
methyl-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-methylimino-oxo-λ6-sulfane
CID 169031056
3-[4-(3-methylbutoxy)-2-(trifluoromethyl)phenyl]-3-methylsulfonyloxetane
CID 168997080
1-bromo-2-(bromomethyl)-4-(4-methylpentoxy)benzene
CID 83157625
2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene
CID 59245479
[2,4-bis(3-methylbutoxy)phenyl]phosphanyl-[2,6-bis(trifluoromethyl)phenyl]methanone
CID 18515186
1-[4-bromo-3-(trifluoromethyl)phenyl]-2-propan-2-yloxyethanamine
CID 105013086
1-[4-bromo-3-(trifluoromethyl)phenyl]-N,2-dimethylbutan-1-amine
CID 105017562
1,2-dibromo-4,5-bis(3-methylbutoxy)benzene
CID 69302382
N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine
CID 102715012
lithium [2-methyl-4-(3-methylbutoxy)phenyl]phosphanide
CID 141016382
4-(2-methoxyethoxy)-1-methyl-2-(trifluoromethyl)benzene
CID 20785482

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene (CID 157010587) is 1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene is CC(C)CCOc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene?
The InChIKey is JNXNVPTXCINULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O/c1-8(2)5-6-17-9-3-4-11(13)10(7-9)12(14,15)16/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene?
1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene has a molecular weight of 311.14 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 157010587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).