2-chloro-1-[(2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethanone

C9H13ClFNO — CID 58782019

IUPAC2-chloro-1-[(2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
SMILESCN1CC=C(C(=O)CCl)C[C@H]1CF
InChIInChI=1S/C9H13ClFNO/c1-12-3-2-7(9(13)5-10)4-8(12)6-11/h2,8H,3-6H2,1H3/t8-/m0/s1
InChIKeyJUTWGVLBWMZMCL-QMMMGPOBSA-N
MW205.66 g/mol
LogP1.39
Rot. Bonds3

About 2-chloro-1-[(2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethanone

2-chloro-1-[(2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethanone (PubChem CID 58782019) has the molecular formula C9H13ClFNO and a molecular weight of 205.66 g/mol. Its IUPAC name is 2-chloro-1-[(2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[(2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
PubChem CID58782019
Molecular FormulaC9H13ClFNO
Molecular Weight205.66 g/mol
Exact Mass205.07
IUPAC Name2-chloro-1-[(2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
SMILESCN1CC=C(C(=O)CCl)C[C@H]1CF
InChIInChI=1S/C9H13ClFNO/c1-12-3-2-7(9(13)5-10)4-8(12)6-11/h2,8H,3-6H2,1H3/t8-/m0/s1
InChIKeyJUTWGVLBWMZMCL-QMMMGPOBSA-N
XLogP1.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.66
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(2-chloroacetyl)-2-(fluoromethyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 87794778
2-chloro-1-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)ethanone
CID 20671764
2-chloro-1-(1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl)ethanone
CID 58781881
2-chloro-1-[(2S)-1,2-dimethyl-2,5-dihydropyrrol-3-yl]ethanone
CID 58781919
2-chloro-1-[(2R)-1,2-dimethyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
CID 58781921
2-chloro-1-[(2R)-2-ethyl-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
CID 58781968
2-chloro-1-[(2R)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 58781969
2-chloro-1-[(2S)-1,2-dimethyl-3,6-dihydro-2H-pyridin-5-yl]ethanone
CID 58781986
2-chloro-1-[(6S)-1,6-dimethyl-3,6-dihydro-2H-pyridin-4-yl]ethanone
CID 58782008
2-chloro-1-[(2R)-1,2-dimethyl-2,5-dihydropyrrol-3-yl]ethanone
CID 58782056
(2R)-4-(2-chloroacetyl)-2-methyl-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 87794735
2-chloro-1-[(2R)-2-methyl-1,2,3,6-tetrahydropyridin-4-yl]ethanone
CID 174450839

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[(2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethanone?
The IUPAC name of 2-chloro-1-[(2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethanone (CID 58782019) is 2-chloro-1-[(2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[(2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethanone?
The canonical SMILES for 2-chloro-1-[(2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethanone is CN1CC=C(C(=O)CCl)C[C@H]1CF.
What is the InChIKey of 2-chloro-1-[(2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethanone?
The InChIKey is JUTWGVLBWMZMCL-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13ClFNO/c1-12-3-2-7(9(13)5-10)4-8(12)6-11/h2,8H,3-6H2,1H3/t8-/m0/s1.
What are the key properties of 2-chloro-1-[(2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethanone?
2-chloro-1-[(2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethanone has a molecular weight of 205.66 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[(2S)-2-(fluoromethyl)-1-methyl-3,6-dihydro-2H-pyridin-4-yl]ethanone is sourced from PubChem (CID 58782019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).