3-pentoxy-5-(trifluoromethyl)aniline

C12H16F3NO — CID 82995842

IUPAC3-pentoxy-5-(trifluoromethyl)aniline
SMILESCCCCCOc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-2-3-4-5-17-11-7-9(12(13,14)15)6-10(16)8-11/h6-8H,2-5,16H2,1H3
InChIKeyJQJGBYPDEQDWQW-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.86
Rot. Bonds5

About 3-pentoxy-5-(trifluoromethyl)aniline

3-pentoxy-5-(trifluoromethyl)aniline (PubChem CID 82995842) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-pentoxy-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-pentoxy-5-(trifluoromethyl)aniline
PubChem CID82995842
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name3-pentoxy-5-(trifluoromethyl)aniline
SMILESCCCCCOc1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO/c1-2-3-4-5-17-11-7-9(12(13,14)15)6-10(16)8-11/h6-8H,2-5,16H2,1H3
InChIKeyJQJGBYPDEQDWQW-UHFFFAOYSA-N
XLogP3.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pentoxy-5-(trifluoromethyl)aniline?
The IUPAC name of 3-pentoxy-5-(trifluoromethyl)aniline (CID 82995842) is 3-pentoxy-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-pentoxy-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-pentoxy-5-(trifluoromethyl)aniline is CCCCCOc1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-pentoxy-5-(trifluoromethyl)aniline?
The InChIKey is JQJGBYPDEQDWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-2-3-4-5-17-11-7-9(12(13,14)15)6-10(16)8-11/h6-8H,2-5,16H2,1H3.
What are the key properties of 3-pentoxy-5-(trifluoromethyl)aniline?
3-pentoxy-5-(trifluoromethyl)aniline has a molecular weight of 247.26 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentoxy-5-(trifluoromethyl)aniline is sourced from PubChem (CID 82995842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).