3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline

C15H22F3NO2 — CID 116534427

IUPAC3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCCOc1cc(NC(C)CCCC(F)(F)F)ccc1OC
InChIInChI=1S/C15H22F3NO2/c1-4-21-14-10-12(7-8-13(14)20-3)19-11(2)6-5-9-15(16,17)18/h7-8,10-11,19H,4-6,9H2,1-3H3
InChIKeyPDZJSUWSDCUCHG-UHFFFAOYSA-N
MW305.34 g/mol
LogP4.63
Rot. Bonds8

About 3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline

3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline (PubChem CID 116534427) has the molecular formula C15H22F3NO2 and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline.

Molecular Properties

Compound Name3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
PubChem CID116534427
Molecular FormulaC15H22F3NO2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC Name3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
SMILESCCOc1cc(NC(C)CCCC(F)(F)F)ccc1OC
InChIInChI=1S/C15H22F3NO2/c1-4-21-14-10-12(7-8-13(14)20-3)19-11(2)6-5-9-15(16,17)18/h7-8,10-11,19H,4-6,9H2,1-3H3
InChIKeyPDZJSUWSDCUCHG-UHFFFAOYSA-N
XLogP4.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-3-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534966
2-[5-(hexan-2-ylamino)-2-methoxyphenoxy]ethanol
CID 43792374
4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534060
3-(3-ethoxy-4-methoxyanilino)-2-methylbutan-2-ol
CID 65337928
2-ethoxy-4-methyl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534590
3-ethoxy-4-methoxy-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629532
3-ethoxy-N-[4-(furan-2-yl)butan-2-yl]-4-methoxyaniline
CID 43729965
4-ethoxy-3-methoxy-N-(1-methoxypropan-2-yl)aniline
CID 62536992
4-propan-2-yl-N-(6,6,6-trifluorohexan-2-yl)aniline
CID 116534013
2-(3-ethoxy-4-methoxyanilino)butanoic acid
CID 115352840
N-(6,6,6-trifluorohexan-2-yl)-2,3-dihydro-1H-inden-5-amine
CID 116534020
N-(1-ethoxypropan-2-yl)-3,4-dimethoxyaniline
CID 115917084

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline?
The IUPAC name of 3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline (CID 116534427) is 3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline.
What is the SMILES notation for 3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline?
The canonical SMILES for 3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline is CCOc1cc(NC(C)CCCC(F)(F)F)ccc1OC.
What is the InChIKey of 3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline?
The InChIKey is PDZJSUWSDCUCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO2/c1-4-21-14-10-12(7-8-13(14)20-3)19-11(2)6-5-9-15(16,17)18/h7-8,10-11,19H,4-6,9H2,1-3H3.
What are the key properties of 3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline?
3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline has a molecular weight of 305.34 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-methoxy-N-(6,6,6-trifluorohexan-2-yl)aniline is sourced from PubChem (CID 116534427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).