3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline

C12H16F3NO — CID 82995171

IUPAC3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline
SMILESCC(C)C(C)Oc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-7(2)8(3)17-11-5-9(12(13,14)15)4-10(16)6-11/h4-8H,16H2,1-3H3
InChIKeyDSHPRKVVHYNTAZ-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.71
Rot. Bonds3

About 3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline

3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline (PubChem CID 82995171) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline
PubChem CID82995171
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline
SMILESCC(C)C(C)Oc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-7(2)8(3)17-11-5-9(12(13,14)15)4-10(16)6-11/h4-8H,16H2,1-3H3
InChIKeyDSHPRKVVHYNTAZ-UHFFFAOYSA-N
XLogP3.71
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline (CID 82995171) is 3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline is CC(C)C(C)Oc1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline?
The InChIKey is DSHPRKVVHYNTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-7(2)8(3)17-11-5-9(12(13,14)15)4-10(16)6-11/h4-8H,16H2,1-3H3.
What are the key properties of 3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline?
3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline has a molecular weight of 247.26 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutan-2-yloxy)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 82995171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).