(2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one

C10H15ClF3NO — CID 129494463

IUPAC(2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
SMILESCC[C@H](Cl)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C10H15ClF3NO/c1-2-8(11)9(16)15-5-3-7(4-6-15)10(12,13)14/h7-8H,2-6H2,1H3/t8-/m0/s1
InChIKeyCJDJYLOSWPIYOU-QMMMGPOBSA-N
MW257.68 g/mol
LogP2.80
Rot. Bonds2

About (2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one

(2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one (PubChem CID 129494463) has the molecular formula C10H15ClF3NO and a molecular weight of 257.68 g/mol. Its IUPAC name is (2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
PubChem CID129494463
Molecular FormulaC10H15ClF3NO
Molecular Weight257.68 g/mol
Exact Mass257.08
IUPAC Name(2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
SMILESCC[C@H](Cl)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C10H15ClF3NO/c1-2-8(11)9(16)15-5-3-7(4-6-15)10(12,13)14/h7-8H,2-6H2,1H3/t8-/m0/s1
InChIKeyCJDJYLOSWPIYOU-QMMMGPOBSA-N
XLogP2.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 52.80
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 (2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one (CID 129494463) is (2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one is CC[C@H](Cl)C(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of (2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one?
The InChIKey is CJDJYLOSWPIYOU-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H15ClF3NO/c1-2-8(11)9(16)15-5-3-7(4-6-15)10(12,13)14/h7-8H,2-6H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one?
(2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one has a molecular weight of 257.68 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one is sourced from PubChem (CID 129494463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).