(7S)-7-(6-fluorocyclohexa-1,5-dien-1-yl)-8-(2,2,2-trifluoroethylamino)octan-2-one

C16H23F4NO — CID 147862738

IUPAC(7S)-7-(6-fluorocyclohexa-1,5-dien-1-yl)-8-(2,2,2-trifluoroethylamino)octan-2-one
SMILESCC(=O)CCCC[C@H](CNCC(F)(F)F)C1=CCCC=C1F
InChIInChI=1S/C16H23F4NO/c1-12(22)6-2-3-7-13(10-21-11-16(18,19)20)14-8-4-5-9-15(14)17/h8-9,13,21H,2-7,10-11H2,1H3/t13-/m1/s1
InChIKeyHXAIKLQBNGNOKI-CYBMUJFWSA-N
MW321.36 g/mol
LogP4.48
Rot. Bonds9

About (7S)-7-(6-fluorocyclohexa-1,5-dien-1-yl)-8-(2,2,2-trifluoroethylamino)octan-2-one

(7S)-7-(6-fluorocyclohexa-1,5-dien-1-yl)-8-(2,2,2-trifluoroethylamino)octan-2-one (PubChem CID 147862738) has the molecular formula C16H23F4NO and a molecular weight of 321.36 g/mol. Its IUPAC name is (7S)-7-(6-fluorocyclohexa-1,5-dien-1-yl)-8-(2,2,2-trifluoroethylamino)octan-2-one.

Molecular Properties

Compound Name(7S)-7-(6-fluorocyclohexa-1,5-dien-1-yl)-8-(2,2,2-trifluoroethylamino)octan-2-one
PubChem CID147862738
Molecular FormulaC16H23F4NO
Molecular Weight321.36 g/mol
Exact Mass321.17
IUPAC Name(7S)-7-(6-fluorocyclohexa-1,5-dien-1-yl)-8-(2,2,2-trifluoroethylamino)octan-2-one
SMILESCC(=O)CCCC[C@H](CNCC(F)(F)F)C1=CCCC=C1F
InChIInChI=1S/C16H23F4NO/c1-12(22)6-2-3-7-13(10-21-11-16(18,19)20)14-8-4-5-9-15(14)17/h8-9,13,21H,2-7,10-11H2,1H3/t13-/m1/s1
InChIKeyHXAIKLQBNGNOKI-CYBMUJFWSA-N
XLogP4.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (7S)-7-(6-fluorocyclohexa-1,5-dien-1-yl)-8-(2,2,2-trifluoroethylamino)octan-2-one?
The IUPAC name of (7S)-7-(6-fluorocyclohexa-1,5-dien-1-yl)-8-(2,2,2-trifluoroethylamino)octan-2-one (CID 147862738) is (7S)-7-(6-fluorocyclohexa-1,5-dien-1-yl)-8-(2,2,2-trifluoroethylamino)octan-2-one.
What is the SMILES notation for (7S)-7-(6-fluorocyclohexa-1,5-dien-1-yl)-8-(2,2,2-trifluoroethylamino)octan-2-one?
The canonical SMILES for (7S)-7-(6-fluorocyclohexa-1,5-dien-1-yl)-8-(2,2,2-trifluoroethylamino)octan-2-one is CC(=O)CCCC[C@H](CNCC(F)(F)F)C1=CCCC=C1F.
What is the InChIKey of (7S)-7-(6-fluorocyclohexa-1,5-dien-1-yl)-8-(2,2,2-trifluoroethylamino)octan-2-one?
The InChIKey is HXAIKLQBNGNOKI-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23F4NO/c1-12(22)6-2-3-7-13(10-21-11-16(18,19)20)14-8-4-5-9-15(14)17/h8-9,13,21H,2-7,10-11H2,1H3/t13-/m1/s1.
What are the key properties of (7S)-7-(6-fluorocyclohexa-1,5-dien-1-yl)-8-(2,2,2-trifluoroethylamino)octan-2-one?
(7S)-7-(6-fluorocyclohexa-1,5-dien-1-yl)-8-(2,2,2-trifluoroethylamino)octan-2-one has a molecular weight of 321.36 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(6-fluorocyclohexa-1,5-dien-1-yl)-8-(2,2,2-trifluoroethylamino)octan-2-one is sourced from PubChem (CID 147862738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).