3-(1,1,1-trifluoro-2-methyl-2-phenoxypentadecan-3-yl)aniline

C28H40F3NO — CID 68854746

IUPAC3-(1,1,1-trifluoro-2-methyl-2-phenoxypentadecan-3-yl)aniline
SMILESCCCCCCCCCCCCC(c1cccc(N)c1)C(C)(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C28H40F3NO/c1-3-4-5-6-7-8-9-10-11-15-21-26(23-17-16-18-24(32)22-23)27(2,28(29,30)31)33-25-19-13-12-14-20-25/h12-14,16-20,22,26H,3-11,15,21,32H2,1-2H3
InChIKeyQSICUEOXZXRFJA-UHFFFAOYSA-N
MW463.63 g/mol
LogP9.06
Rot. Bonds15

About 3-(1,1,1-trifluoro-2-methyl-2-phenoxypentadecan-3-yl)aniline

3-(1,1,1-trifluoro-2-methyl-2-phenoxypentadecan-3-yl)aniline (PubChem CID 68854746) has the molecular formula C28H40F3NO and a molecular weight of 463.63 g/mol. Its IUPAC name is 3-(1,1,1-trifluoro-2-methyl-2-phenoxypentadecan-3-yl)aniline.

Molecular Properties

Compound Name3-(1,1,1-trifluoro-2-methyl-2-phenoxypentadecan-3-yl)aniline
PubChem CID68854746
Molecular FormulaC28H40F3NO
Molecular Weight463.63 g/mol
Exact Mass463.31
IUPAC Name3-(1,1,1-trifluoro-2-methyl-2-phenoxypentadecan-3-yl)aniline
SMILESCCCCCCCCCCCCC(c1cccc(N)c1)C(C)(Oc1ccccc1)C(F)(F)F
InChIInChI=1S/C28H40F3NO/c1-3-4-5-6-7-8-9-10-11-15-21-26(23-17-16-18-24(32)22-23)27(2,28(29,30)31)33-25-19-13-12-14-20-25/h12-14,16-20,22,26H,3-11,15,21,32H2,1-2H3
InChIKeyQSICUEOXZXRFJA-UHFFFAOYSA-N
XLogP9.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 59.06
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-(1,1,1-trifluoro-2-methyl-2-phenoxypentadecan-3-yl)aniline?
The IUPAC name of 3-(1,1,1-trifluoro-2-methyl-2-phenoxypentadecan-3-yl)aniline (CID 68854746) is 3-(1,1,1-trifluoro-2-methyl-2-phenoxypentadecan-3-yl)aniline.
What is the SMILES notation for 3-(1,1,1-trifluoro-2-methyl-2-phenoxypentadecan-3-yl)aniline?
The canonical SMILES for 3-(1,1,1-trifluoro-2-methyl-2-phenoxypentadecan-3-yl)aniline is CCCCCCCCCCCCC(c1cccc(N)c1)C(C)(Oc1ccccc1)C(F)(F)F.
What is the InChIKey of 3-(1,1,1-trifluoro-2-methyl-2-phenoxypentadecan-3-yl)aniline?
The InChIKey is QSICUEOXZXRFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F3NO/c1-3-4-5-6-7-8-9-10-11-15-21-26(23-17-16-18-24(32)22-23)27(2,28(29,30)31)33-25-19-13-12-14-20-25/h12-14,16-20,22,26H,3-11,15,21,32H2,1-2H3.
What are the key properties of 3-(1,1,1-trifluoro-2-methyl-2-phenoxypentadecan-3-yl)aniline?
3-(1,1,1-trifluoro-2-methyl-2-phenoxypentadecan-3-yl)aniline has a molecular weight of 463.63 g/mol, XLogP of 9.06, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1-trifluoro-2-methyl-2-phenoxypentadecan-3-yl)aniline is sourced from PubChem (CID 68854746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).