2-chloro-1-[4-(fluoromethyl)piperidin-1-yl]propan-1-one

C9H15ClFNO — CID 121200915

IUPAC2-chloro-1-[4-(fluoromethyl)piperidin-1-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CCC(CF)CC1
InChIInChI=1S/C9H15ClFNO/c1-7(10)9(13)12-4-2-8(6-11)3-5-12/h7-8H,2-6H2,1H3
InChIKeyYYADXBGDAAJJHO-UHFFFAOYSA-N
MW207.68 g/mol
LogP1.82
Rot. Bonds2

About 2-chloro-1-[4-(fluoromethyl)piperidin-1-yl]propan-1-one

2-chloro-1-[4-(fluoromethyl)piperidin-1-yl]propan-1-one (PubChem CID 121200915) has the molecular formula C9H15ClFNO and a molecular weight of 207.68 g/mol. Its IUPAC name is 2-chloro-1-[4-(fluoromethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-chloro-1-[4-(fluoromethyl)piperidin-1-yl]propan-1-one
PubChem CID121200915
Molecular FormulaC9H15ClFNO
Molecular Weight207.68 g/mol
Exact Mass207.08
IUPAC Name2-chloro-1-[4-(fluoromethyl)piperidin-1-yl]propan-1-one
SMILESCC(Cl)C(=O)N1CCC(CF)CC1
InChIInChI=1S/C9H15ClFNO/c1-7(10)9(13)12-4-2-8(6-11)3-5-12/h7-8H,2-6H2,1H3
InChIKeyYYADXBGDAAJJHO-UHFFFAOYSA-N
XLogP1.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.68
LogP ≤ 51.82
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-1-[4-(fluoromethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-chloro-1-[4-(fluoromethyl)piperidin-1-yl]propan-1-one (CID 121200915) is 2-chloro-1-[4-(fluoromethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-chloro-1-[4-(fluoromethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-chloro-1-[4-(fluoromethyl)piperidin-1-yl]propan-1-one is CC(Cl)C(=O)N1CCC(CF)CC1.
What is the InChIKey of 2-chloro-1-[4-(fluoromethyl)piperidin-1-yl]propan-1-one?
The InChIKey is YYADXBGDAAJJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClFNO/c1-7(10)9(13)12-4-2-8(6-11)3-5-12/h7-8H,2-6H2,1H3.
What are the key properties of 2-chloro-1-[4-(fluoromethyl)piperidin-1-yl]propan-1-one?
2-chloro-1-[4-(fluoromethyl)piperidin-1-yl]propan-1-one has a molecular weight of 207.68 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(fluoromethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 121200915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).