3-(3,3-dimethylbutoxy)-5-(trifluoromethyl)aniline

C13H18F3NO — CID 82994867

IUPAC3-(3,3-dimethylbutoxy)-5-(trifluoromethyl)aniline
SMILESCC(C)(C)CCOc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-12(2,3)4-5-18-11-7-9(13(14,15)16)6-10(17)8-11/h6-8H,4-5,17H2,1-3H3
InChIKeyDXBJQNCLMYWITF-UHFFFAOYSA-N
MW261.29 g/mol
LogP4.10
Rot. Bonds3

About 3-(3,3-dimethylbutoxy)-5-(trifluoromethyl)aniline

3-(3,3-dimethylbutoxy)-5-(trifluoromethyl)aniline (PubChem CID 82994867) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-(3,3-dimethylbutoxy)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(3,3-dimethylbutoxy)-5-(trifluoromethyl)aniline
PubChem CID82994867
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name3-(3,3-dimethylbutoxy)-5-(trifluoromethyl)aniline
SMILESCC(C)(C)CCOc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-12(2,3)4-5-18-11-7-9(13(14,15)16)6-10(17)8-11/h6-8H,4-5,17H2,1-3H3
InChIKeyDXBJQNCLMYWITF-UHFFFAOYSA-N
XLogP4.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-pentoxy-5-(trifluoromethyl)aniline
CID 82995842
1-(3,3-dimethylbutoxy)-3-(trifluoromethyl)benzene
CID 58044614
3-[2-[cyclopropyl(methyl)amino]ethoxy]-5-(trifluoromethyl)aniline
CID 102739743
2-[3-amino-5-(trifluoromethyl)phenoxy]acetamide
CID 21049544
3-ethoxy-5-(3,3,3-trifluoropropoxy)aniline
CID 82954400
3-(2-ethoxybutoxy)-5-(trifluoromethyl)aniline
CID 143140222
1-propoxy-3,5-bis(trifluoromethyl)benzene
CID 23395147
3-(4-ethoxyphenoxy)-5-(trifluoromethyl)aniline
CID 82990854
3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline
CID 82995171
3-propoxy-5-(trifluoromethyl)phenol
CID 118342805
3-[2-[3-(trifluoromethyl)phenoxy]ethoxy]aniline
CID 43366096
3-(3-methoxy-3-methylbutoxy)-5-methylaniline
CID 106664947

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutoxy)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(3,3-dimethylbutoxy)-5-(trifluoromethyl)aniline (CID 82994867) is 3-(3,3-dimethylbutoxy)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(3,3-dimethylbutoxy)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(3,3-dimethylbutoxy)-5-(trifluoromethyl)aniline is CC(C)(C)CCOc1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(3,3-dimethylbutoxy)-5-(trifluoromethyl)aniline?
The InChIKey is DXBJQNCLMYWITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-12(2,3)4-5-18-11-7-9(13(14,15)16)6-10(17)8-11/h6-8H,4-5,17H2,1-3H3.
What are the key properties of 3-(3,3-dimethylbutoxy)-5-(trifluoromethyl)aniline?
3-(3,3-dimethylbutoxy)-5-(trifluoromethyl)aniline has a molecular weight of 261.29 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutoxy)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 82994867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).