3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine

C13H14ClF4N — CID 107304073

IUPAC3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
SMILESFc1cc(C(F)(F)F)ccc1N1CCCC(CCl)C1
InChIInChI=1S/C13H14ClF4N/c14-7-9-2-1-5-19(8-9)12-4-3-10(6-11(12)15)13(16,17)18/h3-4,6,9H,1-2,5,7-8H2
InChIKeyWJTZLZCIFHKULB-UHFFFAOYSA-N
MW295.71 g/mol
LogP4.30
Rot. Bonds2

About 3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine

3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine (PubChem CID 107304073) has the molecular formula C13H14ClF4N and a molecular weight of 295.71 g/mol. Its IUPAC name is 3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine.

Molecular Properties

Compound Name3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
PubChem CID107304073
Molecular FormulaC13H14ClF4N
Molecular Weight295.71 g/mol
Exact Mass295.08
IUPAC Name3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
SMILESFc1cc(C(F)(F)F)ccc1N1CCCC(CCl)C1
InChIInChI=1S/C13H14ClF4N/c14-7-9-2-1-5-19(8-9)12-4-3-10(6-11(12)15)13(16,17)18/h3-4,6,9H,1-2,5,7-8H2
InChIKeyWJTZLZCIFHKULB-UHFFFAOYSA-N
XLogP4.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.71
LogP ≤ 54.30
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

3-(2-bromoethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
CID 107304136
3-(bromomethyl)-1-[2-bromo-4-(trifluoromethyl)phenyl]piperidine
CID 113326063
3-ethyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 107303833
2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzoic acid
CID 63514146
2-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpyrrolidine
CID 107304175
2-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 107304083
1-[4-(chloromethyl)-2-fluorophenyl]-3-(methoxymethyl)piperidine
CID 106587689
2-[1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]piperidin-3-yl]ethanol
CID 107227070
2-[2-chloro-4-(trifluoromethyl)phenyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79923127
2-(3-ethylpiperidin-1-yl)-5-(trifluoromethyl)benzenecarboximidamide
CID 43584579
1-(azetidin-3-yl)-4-[2-fluoro-4-(trifluoromethyl)phenyl]piperazine
CID 107303810
[1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate
CID 175140042

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine?
The IUPAC name of 3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine (CID 107304073) is 3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine.
What is the SMILES notation for 3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine?
The canonical SMILES for 3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine is Fc1cc(C(F)(F)F)ccc1N1CCCC(CCl)C1.
What is the InChIKey of 3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine?
The InChIKey is WJTZLZCIFHKULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF4N/c14-7-9-2-1-5-19(8-9)12-4-3-10(6-11(12)15)13(16,17)18/h3-4,6,9H,1-2,5,7-8H2.
What are the key properties of 3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine?
3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine has a molecular weight of 295.71 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine is sourced from PubChem (CID 107304073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).