1-[2-(chloromethyl)-3-fluorophenyl]-4-propan-2-ylpiperidine

C15H21ClFN — CID 114065502

IUPAC1-[2-(chloromethyl)-3-fluorophenyl]-4-propan-2-ylpiperidine
SMILESCC(C)C1CCN(c2cccc(F)c2CCl)CC1
InChIInChI=1S/C15H21ClFN/c1-11(2)12-6-8-18(9-7-12)15-5-3-4-14(17)13(15)10-16/h3-5,11-12H,6-10H2,1-2H3
InChIKeyJOMVRDFSUXLUHY-UHFFFAOYSA-N
MW269.79 g/mol
LogP4.44
Rot. Bonds3

About 1-[2-(chloromethyl)-3-fluorophenyl]-4-propan-2-ylpiperidine

1-[2-(chloromethyl)-3-fluorophenyl]-4-propan-2-ylpiperidine (PubChem CID 114065502) has the molecular formula C15H21ClFN and a molecular weight of 269.79 g/mol. Its IUPAC name is 1-[2-(chloromethyl)-3-fluorophenyl]-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name1-[2-(chloromethyl)-3-fluorophenyl]-4-propan-2-ylpiperidine
PubChem CID114065502
Molecular FormulaC15H21ClFN
Molecular Weight269.79 g/mol
Exact Mass269.13
IUPAC Name1-[2-(chloromethyl)-3-fluorophenyl]-4-propan-2-ylpiperidine
SMILESCC(C)C1CCN(c2cccc(F)c2CCl)CC1
InChIInChI=1S/C15H21ClFN/c1-11(2)12-6-8-18(9-7-12)15-5-3-4-14(17)13(15)10-16/h3-5,11-12H,6-10H2,1-2H3
InChIKeyJOMVRDFSUXLUHY-UHFFFAOYSA-N
XLogP4.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.79
LogP ≤ 54.44
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

1-[2-chloro-6-(4-propan-2-ylpiperidin-1-yl)phenyl]propan-2-amine
CID 103503885
1-[1-[2-(aminomethyl)-3-fluorophenyl]pyrrolidin-3-yl]ethanol
CID 112624306
1-[3-fluoro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]ethanone
CID 114058496
[2-fluoro-6-(4-methylsulfanylpiperidin-1-yl)phenyl]methanol
CID 114237383
1-(2,3-difluorophenyl)-4-ethylpiperidine
CID 155298255
1-[2-(4-ethylpiperidin-1-yl)-6-fluorophenyl]ethanol
CID 61421255
1-[1-[2-[(1S)-1-aminoethyl]-3-fluorophenyl]piperidin-4-yl]ethanol
CID 106836283
2-[4-(1-aminoethyl)piperidin-1-yl]-6-fluorobenzamide
CID 79522708
(1R)-1-[2-fluoro-6-(4-propylpiperidin-1-yl)phenyl]ethanamine
CID 63369022
1-[2-(chloromethyl)-3-fluorophenyl]-2,3-dihydroindole
CID 114065374
[2-fluoro-6-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]methanamine
CID 103495203
1-[1-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 113356001

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)-3-fluorophenyl]-4-propan-2-ylpiperidine?
The IUPAC name of 1-[2-(chloromethyl)-3-fluorophenyl]-4-propan-2-ylpiperidine (CID 114065502) is 1-[2-(chloromethyl)-3-fluorophenyl]-4-propan-2-ylpiperidine.
What is the SMILES notation for 1-[2-(chloromethyl)-3-fluorophenyl]-4-propan-2-ylpiperidine?
The canonical SMILES for 1-[2-(chloromethyl)-3-fluorophenyl]-4-propan-2-ylpiperidine is CC(C)C1CCN(c2cccc(F)c2CCl)CC1.
What is the InChIKey of 1-[2-(chloromethyl)-3-fluorophenyl]-4-propan-2-ylpiperidine?
The InChIKey is JOMVRDFSUXLUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN/c1-11(2)12-6-8-18(9-7-12)15-5-3-4-14(17)13(15)10-16/h3-5,11-12H,6-10H2,1-2H3.
What are the key properties of 1-[2-(chloromethyl)-3-fluorophenyl]-4-propan-2-ylpiperidine?
1-[2-(chloromethyl)-3-fluorophenyl]-4-propan-2-ylpiperidine has a molecular weight of 269.79 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)-3-fluorophenyl]-4-propan-2-ylpiperidine is sourced from PubChem (CID 114065502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).