1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene

C13H17F3O — CID 58044614

IUPAC1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene
SMILESCC(C)(C)CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3O/c1-12(2,3)7-8-17-11-6-4-5-10(9-11)13(14,15)16/h4-6,9H,7-8H2,1-3H3
InChIKeyDCNRKIJBZGKSRY-UHFFFAOYSA-N
MW246.27 g/mol
LogP4.52
Rot. Bonds3

About 1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene

1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene (PubChem CID 58044614) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene
PubChem CID58044614
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene
SMILESCC(C)(C)CCOc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H17F3O/c1-12(2,3)7-8-17-11-6-4-5-10(9-11)13(14,15)16/h4-6,9H,7-8H2,1-3H3
InChIKeyDCNRKIJBZGKSRY-UHFFFAOYSA-N
XLogP4.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(trifluoromethyl)-3-[3-[3-(trifluoromethyl)phenoxy]propoxy]benzene
CID 2766200
1,3-bis(3,3-dimethylbutoxy)benzene
CID 69310955
1-(2,2-dimethylpropoxy)-3-(trifluoromethyl)benzene
CID 18721654
2,2-dimethyl-4-[3-(trifluoromethyl)phenoxy]butanethioamide
CID 65247944
2,2-dimethyl-5-[3-(trifluoromethyl)phenoxy]pentan-1-amine
CID 65256118
1-(3,3-dimethylbutoxy)-3-fluorobenzene
CID 59667496
1-ethoxy-4-[2-[3-(trifluoromethyl)phenoxy]ethoxy]benzene
CID 2283088
3-[3-(trifluoromethyl)phenoxy]propan-1-ol
CID 67274409
3-[2-[3-(trifluoromethyl)phenoxy]ethoxy]aniline
CID 43366096
N,N-diethyl-2-[3-(trifluoromethyl)phenoxy]ethanamine
CID 2993848
N-[2-[3-(trifluoromethyl)phenoxy]ethyl]aniline
CID 62597659
3-(3,3-dimethylbutoxy)-5-(trifluoromethyl)aniline
CID 82994867

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene?
The IUPAC name of 1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene (CID 58044614) is 1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene is CC(C)(C)CCOc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene?
The InChIKey is DCNRKIJBZGKSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O/c1-12(2,3)7-8-17-11-6-4-5-10(9-11)13(14,15)16/h4-6,9H,7-8H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene?
1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene has a molecular weight of 246.27 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene is sourced from PubChem (CID 58044614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).