1-piperidin-1-yl-9-[4-(trifluoromethyl)phenyl]nonan-1-one

C21H30F3NO — CID 171357219

IUPAC1-piperidin-1-yl-9-[4-(trifluoromethyl)phenyl]nonan-1-one
SMILESO=C(CCCCCCCCc1ccc(C(F)(F)F)cc1)N1CCCCC1
InChIInChI=1S/C21H30F3NO/c22-21(23,24)19-14-12-18(13-15-19)10-6-3-1-2-4-7-11-20(26)25-16-8-5-9-17-25/h12-15H,1-11,16-17H2
InChIKeyGHXKYSRBNWPTJM-UHFFFAOYSA-N
MW369.47 g/mol
LogP5.99
Rot. Bonds9

About 1-piperidin-1-yl-9-[4-(trifluoromethyl)phenyl]nonan-1-one

1-piperidin-1-yl-9-[4-(trifluoromethyl)phenyl]nonan-1-one (PubChem CID 171357219) has the molecular formula C21H30F3NO and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-piperidin-1-yl-9-[4-(trifluoromethyl)phenyl]nonan-1-one.

Molecular Properties

Compound Name1-piperidin-1-yl-9-[4-(trifluoromethyl)phenyl]nonan-1-one
PubChem CID171357219
Molecular FormulaC21H30F3NO
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name1-piperidin-1-yl-9-[4-(trifluoromethyl)phenyl]nonan-1-one
SMILESO=C(CCCCCCCCc1ccc(C(F)(F)F)cc1)N1CCCCC1
InChIInChI=1S/C21H30F3NO/c22-21(23,24)19-14-12-18(13-15-19)10-6-3-1-2-4-7-11-20(26)25-16-8-5-9-17-25/h12-15H,1-11,16-17H2
InChIKeyGHXKYSRBNWPTJM-UHFFFAOYSA-N
XLogP5.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-yl-9-[4-(trifluoromethyl)phenyl]nonan-1-one?
The IUPAC name of 1-piperidin-1-yl-9-[4-(trifluoromethyl)phenyl]nonan-1-one (CID 171357219) is 1-piperidin-1-yl-9-[4-(trifluoromethyl)phenyl]nonan-1-one.
What is the SMILES notation for 1-piperidin-1-yl-9-[4-(trifluoromethyl)phenyl]nonan-1-one?
The canonical SMILES for 1-piperidin-1-yl-9-[4-(trifluoromethyl)phenyl]nonan-1-one is O=C(CCCCCCCCc1ccc(C(F)(F)F)cc1)N1CCCCC1.
What is the InChIKey of 1-piperidin-1-yl-9-[4-(trifluoromethyl)phenyl]nonan-1-one?
The InChIKey is GHXKYSRBNWPTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3NO/c22-21(23,24)19-14-12-18(13-15-19)10-6-3-1-2-4-7-11-20(26)25-16-8-5-9-17-25/h12-15H,1-11,16-17H2.
What are the key properties of 1-piperidin-1-yl-9-[4-(trifluoromethyl)phenyl]nonan-1-one?
1-piperidin-1-yl-9-[4-(trifluoromethyl)phenyl]nonan-1-one has a molecular weight of 369.47 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-yl-9-[4-(trifluoromethyl)phenyl]nonan-1-one is sourced from PubChem (CID 171357219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).