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

C10H15ClF3NO — CID 62727952

IUPAC3-chloro-2-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESCC(CCl)C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C10H15ClF3NO/c1-7(5-11)9(16)15-4-2-3-8(6-15)10(12,13)14/h7-8H,2-6H2,1H3
InChIKeyJVLFPIQKGIGNBH-UHFFFAOYSA-N
MW257.68 g/mol
LogP2.66
Rot. Bonds2

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

3-chloro-2-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one (PubChem CID 62727952) has the molecular formula C10H15ClF3NO and a molecular weight of 257.68 g/mol. Its IUPAC name is 3-chloro-2-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-2-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
PubChem CID62727952
Molecular FormulaC10H15ClF3NO
Molecular Weight257.68 g/mol
Exact Mass257.08
IUPAC Name3-chloro-2-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESCC(CCl)C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C10H15ClF3NO/c1-7(5-11)9(16)15-4-2-3-8(6-15)10(12,13)14/h7-8H,2-6H2,1H3
InChIKeyJVLFPIQKGIGNBH-UHFFFAOYSA-N
XLogP2.66
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 ≤ 52.66
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-amino-3-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 54936811
2-amino-1-[3-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 60918464
(3S)-3-(trifluoromethyl)piperidine-1-carbonyl chloride
CID 165491183
1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 60655671
2-amino-3-methoxy-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one
CID 81082796
4-amino-5-oxo-5-[3-(trifluoromethyl)piperidin-1-yl]pentanoic acid
CID 64888148
2,2,2-trifluoro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 62733731
1-[2-[3-(trifluoromethyl)piperidin-1-yl]propanoyl]piperidine-3-carboxamide
CID 56811023
(3-methylpiperidin-1-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 116656471
3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 63609559
1-(3-chloro-2-methylpropanoyl)-3-[(sulfamoylamino)methyl]piperidine
CID 62727034
3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79174324

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-chloro-2-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one (CID 62727952) is 3-chloro-2-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-chloro-2-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-chloro-2-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one is CC(CCl)C(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of 3-chloro-2-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The InChIKey is JVLFPIQKGIGNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClF3NO/c1-7(5-11)9(16)15-4-2-3-8(6-15)10(12,13)14/h7-8H,2-6H2,1H3.
What are the key properties of 3-chloro-2-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one?
3-chloro-2-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one has a molecular weight of 257.68 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-1-[3-(trifluoromethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 62727952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).