3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine

C13H16ClF2N — CID 102960013

IUPAC3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine
SMILESCC1CCN(Cc2cc(F)cc(F)c2)CC1Cl
InChIInChI=1S/C13H16ClF2N/c1-9-2-3-17(8-13(9)14)7-10-4-11(15)6-12(16)5-10/h4-6,9,13H,2-3,7-8H2,1H3
InChIKeyGWRTXNYOBQPCTM-UHFFFAOYSA-N
MW259.73 g/mol
LogP3.41
Rot. Bonds2

About 3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine

3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine (PubChem CID 102960013) has the molecular formula C13H16ClF2N and a molecular weight of 259.73 g/mol. Its IUPAC name is 3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine.

Molecular Properties

Compound Name3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine
PubChem CID102960013
Molecular FormulaC13H16ClF2N
Molecular Weight259.73 g/mol
Exact Mass259.09
IUPAC Name3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine
SMILESCC1CCN(Cc2cc(F)cc(F)c2)CC1Cl
InChIInChI=1S/C13H16ClF2N/c1-9-2-3-17(8-13(9)14)7-10-4-11(15)6-12(16)5-10/h4-6,9,13H,2-3,7-8H2,1H3
InChIKeyGWRTXNYOBQPCTM-UHFFFAOYSA-N
XLogP3.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 53.41
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-[(3-bromo-5-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959990
3-chloro-1-[(4-chloro-3-fluorophenyl)methyl]-4-methylpiperidine
CID 107887652
3-chloro-4-methyl-1-[(4-methylphenyl)methyl]piperidine
CID 102960231
3-[(3-chloro-4-methylpiperidin-1-yl)methyl]phenol
CID 102960125
1-[(3,5-difluorophenyl)methyl]azetidin-3-ol
CID 105407824
1-[(4-bromo-2-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959961
1-[(5-bromo-2-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959942
(3S)-1-[(3,5-difluorophenyl)methyl]piperidin-3-ol
CID 107225646
1-[(3,5-difluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 162490790
[1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-methylpiperidin-3-yl]methanamine
CID 114960042
3-chloro-1-[(2,6-dimethylphenyl)methyl]-4-methylpiperidine
CID 102959994
(3R,4R)-1-[(3,5-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-4-ol
CID 134702526

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine?
The IUPAC name of 3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine (CID 102960013) is 3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine.
What is the SMILES notation for 3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine?
The canonical SMILES for 3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine is CC1CCN(Cc2cc(F)cc(F)c2)CC1Cl.
What is the InChIKey of 3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine?
The InChIKey is GWRTXNYOBQPCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2N/c1-9-2-3-17(8-13(9)14)7-10-4-11(15)6-12(16)5-10/h4-6,9,13H,2-3,7-8H2,1H3.
What are the key properties of 3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine?
3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine has a molecular weight of 259.73 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-[(3,5-difluorophenyl)methyl]-4-methylpiperidine is sourced from PubChem (CID 102960013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).