3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one

C10H17ClFNO — CID 121203165

IUPAC3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one
SMILESCC1(CF)CCN(C(=O)CCCl)CC1
InChIInChI=1S/C10H17ClFNO/c1-10(8-12)3-6-13(7-4-10)9(14)2-5-11/h2-8H2,1H3
InChIKeyFMBSTAGUXRXFBO-UHFFFAOYSA-N
MW221.70 g/mol
LogP2.21
Rot. Bonds3

About 3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one

3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one (PubChem CID 121203165) has the molecular formula C10H17ClFNO and a molecular weight of 221.70 g/mol. Its IUPAC name is 3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one
PubChem CID121203165
Molecular FormulaC10H17ClFNO
Molecular Weight221.70 g/mol
Exact Mass221.10
IUPAC Name3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one
SMILESCC1(CF)CCN(C(=O)CCCl)CC1
InChIInChI=1S/C10H17ClFNO/c1-10(8-12)3-6-13(7-4-10)9(14)2-5-11/h2-8H2,1H3
InChIKeyFMBSTAGUXRXFBO-UHFFFAOYSA-N
XLogP2.21
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.70
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-[4-(2-fluoroethyl)piperazin-1-yl]propan-1-one
CID 121201944
3-chloro-1-[(3S)-3-methoxy-3-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one
CID 129498760
methyl 4-(3-chloropropanoyl)piperazine-1-carboxylate
CID 61042593
3-chloro-1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propan-1-one
CID 108567622
ethyl 4-(4-ethyl-4-methylpiperidin-1-yl)-4-oxobutanoate
CID 62614238
3-chloro-1-(4-methoxypiperidin-1-yl)propan-1-one
CID 43373029
3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 40560802
3-chloro-1-(3,4-dimethylpyrrolidin-1-yl)propan-1-one
CID 79183317
1-(4-amino-4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 130718845
1-[4-(hydroxymethyl)-4-methylazepan-1-yl]pentan-1-one
CID 175951578
2-[4-(fluoromethyl)-4-methylpiperidin-1-yl]butanoic acid
CID 121203157
1-(4-ethyl-4-methylpiperidin-1-yl)butane-1,3-dione
CID 63163386

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one (CID 121203165) is 3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one is CC1(CF)CCN(C(=O)CCCl)CC1.
What is the InChIKey of 3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one?
The InChIKey is FMBSTAGUXRXFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClFNO/c1-10(8-12)3-6-13(7-4-10)9(14)2-5-11/h2-8H2,1H3.
What are the key properties of 3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one?
3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one has a molecular weight of 221.70 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[4-(fluoromethyl)-4-methylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 121203165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).