2-chloro-3,3,3-trifluoro-1-piperidin-1-yl-2-(trifluoromethyl)propan-1-one

C9H10ClF6NO — CID 71672623

IUPAC2-chloro-3,3,3-trifluoro-1-piperidin-1-yl-2-(trifluoromethyl)propan-1-one
SMILESO=C(N1CCCCC1)C(Cl)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10ClF6NO/c10-7(8(11,12)13,9(14,15)16)6(18)17-4-2-1-3-5-17/h1-5H2
InChIKeySLUIKOQXJLHKQE-UHFFFAOYSA-N
MW297.63 g/mol
LogP3.10
Rot. Bonds1

About 2-chloro-3,3,3-trifluoro-1-piperidin-1-yl-2-(trifluoromethyl)propan-1-one

2-chloro-3,3,3-trifluoro-1-piperidin-1-yl-2-(trifluoromethyl)propan-1-one (PubChem CID 71672623) has the molecular formula C9H10ClF6NO and a molecular weight of 297.63 g/mol. Its IUPAC name is 2-chloro-3,3,3-trifluoro-1-piperidin-1-yl-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name2-chloro-3,3,3-trifluoro-1-piperidin-1-yl-2-(trifluoromethyl)propan-1-one
PubChem CID71672623
Molecular FormulaC9H10ClF6NO
Molecular Weight297.63 g/mol
Exact Mass297.04
IUPAC Name2-chloro-3,3,3-trifluoro-1-piperidin-1-yl-2-(trifluoromethyl)propan-1-one
SMILESO=C(N1CCCCC1)C(Cl)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10ClF6NO/c10-7(8(11,12)13,9(14,15)16)6(18)17-4-2-1-3-5-17/h1-5H2
InChIKeySLUIKOQXJLHKQE-UHFFFAOYSA-N
XLogP3.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.63
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,3,3-trifluoro-1-piperidin-1-yl-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 2-chloro-3,3,3-trifluoro-1-piperidin-1-yl-2-(trifluoromethyl)propan-1-one (CID 71672623) is 2-chloro-3,3,3-trifluoro-1-piperidin-1-yl-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 2-chloro-3,3,3-trifluoro-1-piperidin-1-yl-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 2-chloro-3,3,3-trifluoro-1-piperidin-1-yl-2-(trifluoromethyl)propan-1-one is O=C(N1CCCCC1)C(Cl)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-chloro-3,3,3-trifluoro-1-piperidin-1-yl-2-(trifluoromethyl)propan-1-one?
The InChIKey is SLUIKOQXJLHKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF6NO/c10-7(8(11,12)13,9(14,15)16)6(18)17-4-2-1-3-5-17/h1-5H2.
What are the key properties of 2-chloro-3,3,3-trifluoro-1-piperidin-1-yl-2-(trifluoromethyl)propan-1-one?
2-chloro-3,3,3-trifluoro-1-piperidin-1-yl-2-(trifluoromethyl)propan-1-one has a molecular weight of 297.63 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,3,3-trifluoro-1-piperidin-1-yl-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 71672623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).