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

C13H14Cl2F3N — CID 81152506

IUPAC1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine
SMILESFC(F)(F)C1CCCN(c2ccc(CCl)cc2Cl)C1
InChIInChI=1S/C13H14Cl2F3N/c14-7-9-3-4-12(11(15)6-9)19-5-1-2-10(8-19)13(16,17)18/h3-4,6,10H,1-2,5,7-8H2
InChIKeyQQJLUZPVCWJUCK-UHFFFAOYSA-N
MW312.16 g/mol
LogP4.86
Rot. Bonds2

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

1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine (PubChem CID 81152506) has the molecular formula C13H14Cl2F3N and a molecular weight of 312.16 g/mol. Its IUPAC name is 1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine
PubChem CID81152506
Molecular FormulaC13H14Cl2F3N
Molecular Weight312.16 g/mol
Exact Mass311.05
IUPAC Name1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine
SMILESFC(F)(F)C1CCCN(c2ccc(CCl)cc2Cl)C1
InChIInChI=1S/C13H14Cl2F3N/c14-7-9-3-4-12(11(15)6-9)19-5-1-2-10(8-19)13(16,17)18/h3-4,6,10H,1-2,5,7-8H2
InChIKeyQQJLUZPVCWJUCK-UHFFFAOYSA-N
XLogP4.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 54.86
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-[2-bromo-4-(bromomethyl)phenyl]-3-(trifluoromethyl)piperidine
CID 114062558
3-chloro-N'-hydroxy-4-[3-(trifluoromethyl)piperidin-1-yl]benzenecarboximidamide
CID 77073276
1-[2-chloro-4-(chloromethyl)phenyl]-3-propoxypiperidine
CID 81152608
1-[2-chloro-4-(chloromethyl)phenyl]-3-methylpyrrolidine
CID 81151434
1-[3-bromo-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine
CID 114060559
1-[4-(bromomethyl)-2-nitrophenyl]-3-(trifluoromethyl)piperidine
CID 107084203
1-[2-chloro-4-(chloromethyl)phenyl]-4-cyclopentylpiperazine
CID 81152611
1-[2-chloro-4-(chloromethyl)phenyl]-3,5-dimethylpiperidine
CID 81152361
N-[[5-(trifluoromethyl)-2-[3-(trifluoromethyl)piperidin-1-yl]phenyl]methyl]cyclopropanamine
CID 169490369
1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)piperidine
CID 106587694
1-[2-chloro-4-(chloromethyl)phenyl]-4-ethylpiperidine
CID 81151438
[4-(chloromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918116

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine (CID 81152506) is 1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine is FC(F)(F)C1CCCN(c2ccc(CCl)cc2Cl)C1.
What is the InChIKey of 1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine?
The InChIKey is QQJLUZPVCWJUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2F3N/c14-7-9-3-4-12(11(15)6-9)19-5-1-2-10(8-19)13(16,17)18/h3-4,6,10H,1-2,5,7-8H2.
What are the key properties of 1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine?
1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine has a molecular weight of 312.16 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(chloromethyl)phenyl]-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 81152506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).