4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine

C12H13ClF3N — CID 117414030

IUPAC4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine
SMILESFc1cc(Cl)c(F)c(CC2CCNCC2)c1F
InChIInChI=1S/C12H13ClF3N/c13-9-6-10(14)12(16)8(11(9)15)5-7-1-3-17-4-2-7/h6-7,17H,1-5H2
InChIKeyHOMHYZITOYYLBB-UHFFFAOYSA-N
MW263.69 g/mol
LogP3.30
Rot. Bonds2

About 4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine

4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine (PubChem CID 117414030) has the molecular formula C12H13ClF3N and a molecular weight of 263.69 g/mol. Its IUPAC name is 4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine.

Molecular Properties

Compound Name4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine
PubChem CID117414030
Molecular FormulaC12H13ClF3N
Molecular Weight263.69 g/mol
Exact Mass263.07
IUPAC Name4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine
SMILESFc1cc(Cl)c(F)c(CC2CCNCC2)c1F
InChIInChI=1S/C12H13ClF3N/c13-9-6-10(14)12(16)8(11(9)15)5-7-1-3-17-4-2-7/h6-7,17H,1-5H2
InChIKeyHOMHYZITOYYLBB-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.69
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3,6-difluoro-2-(piperidin-4-ylmethyl)phenol
CID 117409129
2,4,5-trifluoro-3-(piperidin-4-ylmethyl)phenol
CID 117364513
4-[(6-bromo-3-chloro-2-fluorophenyl)methyl]piperidine
CID 117491842
6-bromo-3,4-difluoro-2-(piperidin-4-ylmethyl)phenol
CID 117491239
4-[(2,3,4,5-tetrafluorophenyl)methyl]piperidine
CID 117117923
4-[(2,6-difluoro-3-methylphenyl)methyl]piperidine
CID 82823243
4-[(3-bromo-2,6-difluoro-5-methylphenyl)methyl]piperidine
CID 117489284
4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 117398048
4-[(3-chloro-6-fluoro-2-methoxyphenyl)methyl]piperidine
CID 117398054
4-[(6-chloro-3-fluoro-2-methoxyphenyl)methyl]piperidine
CID 117398051
2,3,4-trifluoro-6-(piperidin-4-ylmethyl)phenol
CID 117364515
4-[(2,3-difluoro-5-methylphenyl)methyl]piperidine
CID 117323666

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine?
The IUPAC name of 4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine (CID 117414030) is 4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine.
What is the SMILES notation for 4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine?
The canonical SMILES for 4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine is Fc1cc(Cl)c(F)c(CC2CCNCC2)c1F.
What is the InChIKey of 4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine?
The InChIKey is HOMHYZITOYYLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3N/c13-9-6-10(14)12(16)8(11(9)15)5-7-1-3-17-4-2-7/h6-7,17H,1-5H2.
What are the key properties of 4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine?
4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine has a molecular weight of 263.69 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2,5,6-trifluorophenyl)methyl]piperidine is sourced from PubChem (CID 117414030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).