[(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone

C13H14Cl3NO — CID 94861975

IUPAC[(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone
SMILESC[C@H]1CCCCN1C(=O)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl3NO/c1-8-4-2-3-5-17(8)13(18)9-6-10(14)12(16)11(15)7-9/h6-8H,2-5H2,1H3/t8-/m0/s1
InChIKeyQPVKSWKTPOZWRK-QMMMGPOBSA-N
MW306.62 g/mol
LogP4.66
Rot. Bonds1

About [(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone

[(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone (PubChem CID 94861975) has the molecular formula C13H14Cl3NO and a molecular weight of 306.62 g/mol. Its IUPAC name is [(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone
PubChem CID94861975
Molecular FormulaC13H14Cl3NO
Molecular Weight306.62 g/mol
Exact Mass305.01
IUPAC Name[(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone
SMILESC[C@H]1CCCCN1C(=O)c1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl3NO/c1-8-4-2-3-5-17(8)13(18)9-6-10(14)12(16)11(15)7-9/h6-8H,2-5H2,1H3/t8-/m0/s1
InChIKeyQPVKSWKTPOZWRK-QMMMGPOBSA-N
XLogP4.66
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.62
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[3,5-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 94071084
2,6-dichloro-4-[(2S)-2-methylpiperidine-1-carbonyl]benzonitrile
CID 94861983
(3-chloro-4-iodophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103734678
[2,6-dichloro-4-[(2R)-2-methylpiperidine-1-carbonyl]phenyl] thiocyanate
CID 94861980
(3-bromo-4-chlorophenyl)-(2-methylpiperidin-1-yl)methanone
CID 103841523
(3-bromo-5-chlorophenyl)-(2-methylazepan-1-yl)methanone
CID 114019994
3-chloro-5-(2-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65369073
[3-chloro-4-(methylamino)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 62170769
[3-(2-methylpiperidine-1-carbonyl)-5-nitrophenyl]-(2-methylpiperidin-1-yl)methanone
CID 5008991
(4-tert-butyl-3-chlorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 142238320
(2,3-dichloro-5-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 107187018
(2-chloro-6-propyl-4-pyridinyl)-(2-methylpiperidin-1-yl)methanone
CID 113379665

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone?
The IUPAC name of [(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone (CID 94861975) is [(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone.
What is the SMILES notation for [(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone?
The canonical SMILES for [(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone is C[C@H]1CCCCN1C(=O)c1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of [(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone?
The InChIKey is QPVKSWKTPOZWRK-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14Cl3NO/c1-8-4-2-3-5-17(8)13(18)9-6-10(14)12(16)11(15)7-9/h6-8H,2-5H2,1H3/t8-/m0/s1.
What are the key properties of [(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone?
[(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone has a molecular weight of 306.62 g/mol, XLogP of 4.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylpiperidin-1-yl]-(3,4,5-trichlorophenyl)methanone is sourced from PubChem (CID 94861975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).