1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine

C14H18Cl2FNO2S — CID 81450841

IUPAC1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine
SMILESCC1(C)CCCN(S(=O)(=O)c2cc(F)c(Cl)c(CCl)c2)C1
InChIInChI=1S/C14H18Cl2FNO2S/c1-14(2)4-3-5-18(9-14)21(19,20)11-6-10(8-15)13(16)12(17)7-11/h6-7H,3-5,8-9H2,1-2H3
InChIKeyFKRCTTQDQIOEPE-UHFFFAOYSA-N
MW354.27 g/mol
LogP4.03
Rot. Bonds3

About 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine

1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine (PubChem CID 81450841) has the molecular formula C14H18Cl2FNO2S and a molecular weight of 354.27 g/mol. Its IUPAC name is 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine.

Molecular Properties

Compound Name1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine
PubChem CID81450841
Molecular FormulaC14H18Cl2FNO2S
Molecular Weight354.27 g/mol
Exact Mass353.04
IUPAC Name1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine
SMILESCC1(C)CCCN(S(=O)(=O)c2cc(F)c(Cl)c(CCl)c2)C1
InChIInChI=1S/C14H18Cl2FNO2S/c1-14(2)4-3-5-18(9-14)21(19,20)11-6-10(8-15)13(16)12(17)7-11/h6-7H,3-5,8-9H2,1-2H3
InChIKeyFKRCTTQDQIOEPE-UHFFFAOYSA-N
XLogP4.03
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine?
The IUPAC name of 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine (CID 81450841) is 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine.
What is the SMILES notation for 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine?
The canonical SMILES for 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine is CC1(C)CCCN(S(=O)(=O)c2cc(F)c(Cl)c(CCl)c2)C1.
What is the InChIKey of 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine?
The InChIKey is FKRCTTQDQIOEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Cl2FNO2S/c1-14(2)4-3-5-18(9-14)21(19,20)11-6-10(8-15)13(16)12(17)7-11/h6-7H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine?
1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine has a molecular weight of 354.27 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(chloromethyl)-5-fluorophenyl]sulfonyl-3,3-dimethylpiperidine is sourced from PubChem (CID 81450841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).