3-chloro-2,2-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one

C11H17ClF3NO — CID 63680933

IUPAC3-chloro-2,2-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESCC(C)(CCl)C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H17ClF3NO/c1-10(2,7-12)9(17)16-5-3-4-8(6-16)11(13,14)15/h8H,3-7H2,1-2H3
InChIKeyVMJJMCGYKZGWMQ-UHFFFAOYSA-N
MW271.71 g/mol
LogP3.05
Rot. Bonds2

About 3-chloro-2,2-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one

3-chloro-2,2-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one (PubChem CID 63680933) has the molecular formula C11H17ClF3NO and a molecular weight of 271.71 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
PubChem CID63680933
Molecular FormulaC11H17ClF3NO
Molecular Weight271.71 g/mol
Exact Mass271.10
IUPAC Name3-chloro-2,2-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESCC(C)(CCl)C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H17ClF3NO/c1-10(2,7-12)9(17)16-5-3-4-8(6-16)11(13,14)15/h8H,3-7H2,1-2H3
InChIKeyVMJJMCGYKZGWMQ-UHFFFAOYSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 53.05
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

2-Chloro-1-[3-(trifluoromethyl)piperidin-1-yl]ethan-1-one
CID 54592447
1-[(3S)-4,4-difluoro-3-methylpiperidin-1-yl]-2-methylpropan-1-one
CID 124291756
2-Methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 53513580
[4-(2-Chloroethyl)piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone
CID 59581203
2,2-Dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 60716103
1-[3,5-Bis(trifluoromethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 126750039
2,2-dimethyl-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 126750066
2,2-dimethyl-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 126750128
2,2-Dimethyl-1-(3,3,5-trifluoro-5-methylpiperidin-1-yl)propan-1-one
CID 135271480
3,3,3-Trifluoro-2,2-dimethyl-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 155469693
1-(3,3-Difluoro-4-propan-2-ylpiperidin-1-yl)-2,2-dimethylpropan-1-one
CID 168727130
1-(3,5-Dimethylpiperidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 51076746

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-2,2-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one (CID 63680933) is 3-chloro-2,2-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one is CC(C)(CCl)C(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 3-chloro-2,2-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The InChIKey is VMJJMCGYKZGWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClF3NO/c1-10(2,7-12)9(17)16-5-3-4-8(6-16)11(13,14)15/h8H,3-7H2,1-2H3.
What are the key properties of 3-chloro-2,2-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
3-chloro-2,2-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one has a molecular weight of 271.71 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 63680933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).