(3S,4S)-3-(3-fluorophenyl)-1-methylpiperidine-4-carbonyl chloride

C13H15ClFNO — CID 22841795

IUPAC(3S,4S)-3-(3-fluorophenyl)-1-methylpiperidine-4-carbonyl chloride
SMILESCN1CC[C@H](C(=O)Cl)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C13H15ClFNO/c1-16-6-5-11(13(14)17)12(8-16)9-3-2-4-10(15)7-9/h2-4,7,11-12H,5-6,8H2,1H3/t11-,12+/m0/s1
InChIKeyCBEVEDCSZIVRPJ-NWDGAFQWSA-N
MW255.72 g/mol
LogP2.63
Rot. Bonds2

About (3S,4S)-3-(3-fluorophenyl)-1-methylpiperidine-4-carbonyl chloride

(3S,4S)-3-(3-fluorophenyl)-1-methylpiperidine-4-carbonyl chloride (PubChem CID 22841795) has the molecular formula C13H15ClFNO and a molecular weight of 255.72 g/mol. Its IUPAC name is (3S,4S)-3-(3-fluorophenyl)-1-methylpiperidine-4-carbonyl chloride.

Molecular Properties

Compound Name(3S,4S)-3-(3-fluorophenyl)-1-methylpiperidine-4-carbonyl chloride
PubChem CID22841795
Molecular FormulaC13H15ClFNO
Molecular Weight255.72 g/mol
Exact Mass255.08
IUPAC Name(3S,4S)-3-(3-fluorophenyl)-1-methylpiperidine-4-carbonyl chloride
SMILESCN1CC[C@H](C(=O)Cl)[C@@H](c2cccc(F)c2)C1
InChIInChI=1S/C13H15ClFNO/c1-16-6-5-11(13(14)17)12(8-16)9-3-2-4-10(15)7-9/h2-4,7,11-12H,5-6,8H2,1H3/t11-,12+/m0/s1
InChIKeyCBEVEDCSZIVRPJ-NWDGAFQWSA-N
XLogP2.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(3-fluorophenyl)-1-methylpiperidine-4-carbonyl chloride?
The IUPAC name of (3S,4S)-3-(3-fluorophenyl)-1-methylpiperidine-4-carbonyl chloride (CID 22841795) is (3S,4S)-3-(3-fluorophenyl)-1-methylpiperidine-4-carbonyl chloride.
What is the SMILES notation for (3S,4S)-3-(3-fluorophenyl)-1-methylpiperidine-4-carbonyl chloride?
The canonical SMILES for (3S,4S)-3-(3-fluorophenyl)-1-methylpiperidine-4-carbonyl chloride is CN1CC[C@H](C(=O)Cl)[C@@H](c2cccc(F)c2)C1.
What is the InChIKey of (3S,4S)-3-(3-fluorophenyl)-1-methylpiperidine-4-carbonyl chloride?
The InChIKey is CBEVEDCSZIVRPJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H15ClFNO/c1-16-6-5-11(13(14)17)12(8-16)9-3-2-4-10(15)7-9/h2-4,7,11-12H,5-6,8H2,1H3/t11-,12+/m0/s1.
What are the key properties of (3S,4S)-3-(3-fluorophenyl)-1-methylpiperidine-4-carbonyl chloride?
(3S,4S)-3-(3-fluorophenyl)-1-methylpiperidine-4-carbonyl chloride has a molecular weight of 255.72 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(3-fluorophenyl)-1-methylpiperidine-4-carbonyl chloride is sourced from PubChem (CID 22841795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).