1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-2,3,5-trimethylpiperidine

C16H21ClF3N — CID 114594078

IUPAC1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-2,3,5-trimethylpiperidine
SMILESCC1CC(C)C(C)N(c2ccc(CCl)cc2C(F)(F)F)C1
InChIInChI=1S/C16H21ClF3N/c1-10-6-11(2)12(3)21(9-10)15-5-4-13(8-17)7-14(15)16(18,19)20/h4-5,7,10-12H,6,8-9H2,1-3H3
InChIKeyIGSQWWHURMLNQJ-UHFFFAOYSA-N
MW319.80 g/mol
LogP5.32
Rot. Bonds2

About 1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-2,3,5-trimethylpiperidine

1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-2,3,5-trimethylpiperidine (PubChem CID 114594078) has the molecular formula C16H21ClF3N and a molecular weight of 319.80 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-2,3,5-trimethylpiperidine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-2,3,5-trimethylpiperidine
PubChem CID114594078
Molecular FormulaC16H21ClF3N
Molecular Weight319.80 g/mol
Exact Mass319.13
IUPAC Name1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-2,3,5-trimethylpiperidine
SMILESCC1CC(C)C(C)N(c2ccc(CCl)cc2C(F)(F)F)C1
InChIInChI=1S/C16H21ClF3N/c1-10-6-11(2)12(3)21(9-10)15-5-4-13(8-17)7-14(15)16(18,19)20/h4-5,7,10-12H,6,8-9H2,1-3H3
InChIKeyIGSQWWHURMLNQJ-UHFFFAOYSA-N
XLogP5.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.80
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-2,3,5-trimethylpiperidine?
The IUPAC name of 1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-2,3,5-trimethylpiperidine (CID 114594078) is 1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-2,3,5-trimethylpiperidine.
What is the SMILES notation for 1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-2,3,5-trimethylpiperidine?
The canonical SMILES for 1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-2,3,5-trimethylpiperidine is CC1CC(C)C(C)N(c2ccc(CCl)cc2C(F)(F)F)C1.
What is the InChIKey of 1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-2,3,5-trimethylpiperidine?
The InChIKey is IGSQWWHURMLNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N/c1-10-6-11(2)12(3)21(9-10)15-5-4-13(8-17)7-14(15)16(18,19)20/h4-5,7,10-12H,6,8-9H2,1-3H3.
What are the key properties of 1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-2,3,5-trimethylpiperidine?
1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-2,3,5-trimethylpiperidine has a molecular weight of 319.80 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-(trifluoromethyl)phenyl]-2,3,5-trimethylpiperidine is sourced from PubChem (CID 114594078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).