1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine;ethane

C16H23ClF3N — CID 145319280

IUPAC1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine;ethane
SMILESCC.CC1CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C14H17ClF3N.C2H6/c1-10-4-6-19(7-5-10)9-11-8-12(15)2-3-13(11)14(16,17)18;1-2/h2-3,8,10H,4-7,9H2,1H3;1-2H3
InChIKeyAOHOQXVSAFQHAO-UHFFFAOYSA-N
MW321.81 g/mol
LogP5.62
Rot. Bonds2

About 1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine;ethane

1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine;ethane (PubChem CID 145319280) has the molecular formula C16H23ClF3N and a molecular weight of 321.81 g/mol. Its IUPAC name is 1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine;ethane.

Molecular Properties

Compound Name1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine;ethane
PubChem CID145319280
Molecular FormulaC16H23ClF3N
Molecular Weight321.81 g/mol
Exact Mass321.15
IUPAC Name1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine;ethane
SMILESCC.CC1CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1
InChIInChI=1S/C14H17ClF3N.C2H6/c1-10-4-6-19(7-5-10)9-11-8-12(15)2-3-13(11)14(16,17)18;1-2/h2-3,8,10H,4-7,9H2,1H3;1-2H3
InChIKeyAOHOQXVSAFQHAO-UHFFFAOYSA-N
XLogP5.62
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.81
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine;ethane?
The IUPAC name of 1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine;ethane (CID 145319280) is 1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine;ethane.
What is the SMILES notation for 1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine;ethane?
The canonical SMILES for 1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine;ethane is CC.CC1CCN(Cc2cc(Cl)ccc2C(F)(F)F)CC1.
What is the InChIKey of 1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine;ethane?
The InChIKey is AOHOQXVSAFQHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N.C2H6/c1-10-4-6-19(7-5-10)9-11-8-12(15)2-3-13(11)14(16,17)18;1-2/h2-3,8,10H,4-7,9H2,1H3;1-2H3.
What are the key properties of 1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine;ethane?
1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine;ethane has a molecular weight of 321.81 g/mol, XLogP of 5.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperidine;ethane is sourced from PubChem (CID 145319280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).