1-(3-chloropropyl)-4-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]piperidine

C16H21ClF3N — CID 142917443

IUPAC1-(3-chloropropyl)-4-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]piperidine
SMILESFC(F)(F)C1=CC=C(C2CCN(CCCCl)CC2)CC=C1
InChIInChI=1S/C16H21ClF3N/c17-9-2-10-21-11-7-14(8-12-21)13-3-1-4-15(6-5-13)16(18,19)20/h1,4-6,14H,2-3,7-12H2
InChIKeyXTGKMHPGSZSHAE-UHFFFAOYSA-N
MW319.80 g/mol
LogP4.70
Rot. Bonds4

About 1-(3-chloropropyl)-4-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]piperidine

1-(3-chloropropyl)-4-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]piperidine (PubChem CID 142917443) has the molecular formula C16H21ClF3N and a molecular weight of 319.80 g/mol. Its IUPAC name is 1-(3-chloropropyl)-4-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]piperidine.

Molecular Properties

Compound Name1-(3-chloropropyl)-4-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]piperidine
PubChem CID142917443
Molecular FormulaC16H21ClF3N
Molecular Weight319.80 g/mol
Exact Mass319.13
IUPAC Name1-(3-chloropropyl)-4-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]piperidine
SMILESFC(F)(F)C1=CC=C(C2CCN(CCCCl)CC2)CC=C1
InChIInChI=1S/C16H21ClF3N/c17-9-2-10-21-11-7-14(8-12-21)13-3-1-4-15(6-5-13)16(18,19)20/h1,4-6,14H,2-3,7-12H2
InChIKeyXTGKMHPGSZSHAE-UHFFFAOYSA-N
XLogP4.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 54.70
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-(3-chloropropyl)-4-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]piperidine?
The IUPAC name of 1-(3-chloropropyl)-4-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]piperidine (CID 142917443) is 1-(3-chloropropyl)-4-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]piperidine.
What is the SMILES notation for 1-(3-chloropropyl)-4-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]piperidine?
The canonical SMILES for 1-(3-chloropropyl)-4-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]piperidine is FC(F)(F)C1=CC=C(C2CCN(CCCCl)CC2)CC=C1.
What is the InChIKey of 1-(3-chloropropyl)-4-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]piperidine?
The InChIKey is XTGKMHPGSZSHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N/c17-9-2-10-21-11-7-14(8-12-21)13-3-1-4-15(6-5-13)16(18,19)20/h1,4-6,14H,2-3,7-12H2.
What are the key properties of 1-(3-chloropropyl)-4-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]piperidine?
1-(3-chloropropyl)-4-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]piperidine has a molecular weight of 319.80 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-4-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]piperidine is sourced from PubChem (CID 142917443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).