1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-propan-2-ylpiperidine

C16H22ClF4N — CID 138699562

IUPAC1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-propan-2-ylpiperidine
SMILESCC(C)C1CCN(CC2=C(F)C(Cl)CC(C(F)(F)F)=C2)CC1
InChIInChI=1S/C16H22ClF4N/c1-10(2)11-3-5-22(6-4-11)9-12-7-13(16(19,20)21)8-14(17)15(12)18/h7,10-11,14H,3-6,8-9H2,1-2H3
InChIKeyJBRSQFQOHPJIIL-UHFFFAOYSA-N
MW339.80 g/mol
LogP5.08
Rot. Bonds3

About 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-propan-2-ylpiperidine

1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-propan-2-ylpiperidine (PubChem CID 138699562) has the molecular formula C16H22ClF4N and a molecular weight of 339.80 g/mol. Its IUPAC name is 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-propan-2-ylpiperidine.

Molecular Properties

Compound Name1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-propan-2-ylpiperidine
PubChem CID138699562
Molecular FormulaC16H22ClF4N
Molecular Weight339.80 g/mol
Exact Mass339.14
IUPAC Name1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-propan-2-ylpiperidine
SMILESCC(C)C1CCN(CC2=C(F)C(Cl)CC(C(F)(F)F)=C2)CC1
InChIInChI=1S/C16H22ClF4N/c1-10(2)11-3-5-22(6-4-11)9-12-7-13(16(19,20)21)8-14(17)15(12)18/h7,10-11,14H,3-6,8-9H2,1-2H3
InChIKeyJBRSQFQOHPJIIL-UHFFFAOYSA-N
XLogP5.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.80
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-propan-2-ylpiperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-propan-2-ylpiperidine?
The IUPAC name of 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-propan-2-ylpiperidine (CID 138699562) is 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-propan-2-ylpiperidine.
What is the SMILES notation for 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-propan-2-ylpiperidine?
The canonical SMILES for 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-propan-2-ylpiperidine is CC(C)C1CCN(CC2=C(F)C(Cl)CC(C(F)(F)F)=C2)CC1.
What is the InChIKey of 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-propan-2-ylpiperidine?
The InChIKey is JBRSQFQOHPJIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClF4N/c1-10(2)11-3-5-22(6-4-11)9-12-7-13(16(19,20)21)8-14(17)15(12)18/h7,10-11,14H,3-6,8-9H2,1-2H3.
What are the key properties of 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-propan-2-ylpiperidine?
1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-propan-2-ylpiperidine has a molecular weight of 339.80 g/mol, XLogP of 5.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-propan-2-ylpiperidine is sourced from PubChem (CID 138699562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).