3-[(2,6-difluoro-3-methylphenyl)-fluoromethyl]piperidine

C13H16F3N — CID 112565433

IUPAC3-[(2,6-difluoro-3-methylphenyl)-fluoromethyl]piperidine
SMILESCc1ccc(F)c(C(F)C2CCCNC2)c1F
InChIInChI=1S/C13H16F3N/c1-8-4-5-10(14)11(12(8)15)13(16)9-3-2-6-17-7-9/h4-5,9,13,17H,2-3,6-7H2,1H3
InChIKeyGQZBKUXCSWOPRJ-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.28
Rot. Bonds2

About 3-[(2,6-difluoro-3-methylphenyl)-fluoromethyl]piperidine

3-[(2,6-difluoro-3-methylphenyl)-fluoromethyl]piperidine (PubChem CID 112565433) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-[(2,6-difluoro-3-methylphenyl)-fluoromethyl]piperidine.

Molecular Properties

Compound Name3-[(2,6-difluoro-3-methylphenyl)-fluoromethyl]piperidine
PubChem CID112565433
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name3-[(2,6-difluoro-3-methylphenyl)-fluoromethyl]piperidine
SMILESCc1ccc(F)c(C(F)C2CCCNC2)c1F
InChIInChI=1S/C13H16F3N/c1-8-4-5-10(14)11(12(8)15)13(16)9-3-2-6-17-7-9/h4-5,9,13,17H,2-3,6-7H2,1H3
InChIKeyGQZBKUXCSWOPRJ-UHFFFAOYSA-N
XLogP3.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(2,6-difluoro-3-methylphenyl)-fluoromethyl]piperidine
CID 112563782
1-[(S)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171166678
1-[(R)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171171848
1-[(R)-cyclohexyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;dihydrochloride
CID 171293020
(4-fluoro-3-methylphenyl)-piperidin-3-ylmethanol
CID 79023931
3-[(2,5-dichlorophenyl)-fluoromethyl]piperidine
CID 112565315
3-[fluoro-[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidine
CID 107290834
(S)-cyclopropyl-(2,6-difluoro-3-methylphenyl)methanamine
CID 130707474
(R)-cyclopropyl-(2,6-difluoro-3-methylphenyl)methanamine
CID 55253707
3-[(4-tert-butylphenyl)-fluoromethyl]piperidine
CID 112565434
(1S,2R)-2-amino-1-cyclopentyl-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171264100
(1R,2S)-2-amino-1-cyclohexyl-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171269778

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluoro-3-methylphenyl)-fluoromethyl]piperidine?
The IUPAC name of 3-[(2,6-difluoro-3-methylphenyl)-fluoromethyl]piperidine (CID 112565433) is 3-[(2,6-difluoro-3-methylphenyl)-fluoromethyl]piperidine.
What is the SMILES notation for 3-[(2,6-difluoro-3-methylphenyl)-fluoromethyl]piperidine?
The canonical SMILES for 3-[(2,6-difluoro-3-methylphenyl)-fluoromethyl]piperidine is Cc1ccc(F)c(C(F)C2CCCNC2)c1F.
What is the InChIKey of 3-[(2,6-difluoro-3-methylphenyl)-fluoromethyl]piperidine?
The InChIKey is GQZBKUXCSWOPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c1-8-4-5-10(14)11(12(8)15)13(16)9-3-2-6-17-7-9/h4-5,9,13,17H,2-3,6-7H2,1H3.
What are the key properties of 3-[(2,6-difluoro-3-methylphenyl)-fluoromethyl]piperidine?
3-[(2,6-difluoro-3-methylphenyl)-fluoromethyl]piperidine has a molecular weight of 243.27 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluoro-3-methylphenyl)-fluoromethyl]piperidine is sourced from PubChem (CID 112565433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).