4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine

C13H16F3NO — CID 117117929

IUPAC4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine
SMILESCOc1c(F)c(F)cc(CC2CCNCC2)c1F
InChIInChI=1S/C13H16F3NO/c1-18-13-11(15)9(7-10(14)12(13)16)6-8-2-4-17-5-3-8/h7-8,17H,2-6H2,1H3
InChIKeyFRSOQTKBNKUSIJ-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.65
Rot. Bonds3

About 4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine

4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine (PubChem CID 117117929) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine.

Molecular Properties

Compound Name4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine
PubChem CID117117929
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC Name4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine
SMILESCOc1c(F)c(F)cc(CC2CCNCC2)c1F
InChIInChI=1S/C13H16F3NO/c1-18-13-11(15)9(7-10(14)12(13)16)6-8-2-4-17-5-3-8/h7-8,17H,2-6H2,1H3
InChIKeyFRSOQTKBNKUSIJ-UHFFFAOYSA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3,4,5-tetrafluorophenyl)methyl]piperidine
CID 117117923
4-[(2,3-difluoro-5-methylphenyl)methyl]piperidine
CID 117323666
4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidine
CID 117386379
4-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]piperidine
CID 84798681
4-[(5-fluoro-2,3-dimethoxyphenyl)methyl]piperidine
CID 117386378
4-[(5-ethyl-3-fluoro-2-methoxyphenyl)methyl]piperidine
CID 117382042
2,3,4-trifluoro-6-(piperidin-4-ylmethyl)phenol
CID 117364515
4-[(3-fluoro-2,4-dimethoxyphenyl)methyl]piperidine
CID 117386375
1-ethyl-2,4,5-trifluoro-3-methoxybenzene
CID 130384475
4-[(3-fluoro-2-methoxy-5-propan-2-ylphenyl)methyl]piperidine
CID 117418071
4-[[5-fluoro-4-methoxy-2-(methoxymethyl)phenyl]methyl]piperidine
CID 117422106
4-[(3-fluoro-4-methoxy-5-methylphenyl)methyl]piperidine
CID 84798690

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine?
The IUPAC name of 4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine (CID 117117929) is 4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine.
What is the SMILES notation for 4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine?
The canonical SMILES for 4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine is COc1c(F)c(F)cc(CC2CCNCC2)c1F.
What is the InChIKey of 4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine?
The InChIKey is FRSOQTKBNKUSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-18-13-11(15)9(7-10(14)12(13)16)6-8-2-4-17-5-3-8/h7-8,17H,2-6H2,1H3.
What are the key properties of 4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine?
4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine has a molecular weight of 259.27 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4,5-trifluoro-3-methoxyphenyl)methyl]piperidine is sourced from PubChem (CID 117117929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).