4-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-propylpiperidine

C15H21ClF3N — CID 89045354

IUPAC4-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-propylpiperidine
SMILESCCCN1CCC(C2=CCC(Cl)C(C(F)(F)F)=C2)CC1
InChIInChI=1S/C15H21ClF3N/c1-2-7-20-8-5-11(6-9-20)12-3-4-14(16)13(10-12)15(17,18)19/h3,10-11,14H,2,4-9H2,1H3
InChIKeyQBHXKQURIATKEN-UHFFFAOYSA-N
MW307.79 g/mol
LogP4.53
Rot. Bonds3

About 4-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-propylpiperidine

4-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-propylpiperidine (PubChem CID 89045354) has the molecular formula C15H21ClF3N and a molecular weight of 307.79 g/mol. Its IUPAC name is 4-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-propylpiperidine.

Molecular Properties

Compound Name4-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-propylpiperidine
PubChem CID89045354
Molecular FormulaC15H21ClF3N
Molecular Weight307.79 g/mol
Exact Mass307.13
IUPAC Name4-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-propylpiperidine
SMILESCCCN1CCC(C2=CCC(Cl)C(C(F)(F)F)=C2)CC1
InChIInChI=1S/C15H21ClF3N/c1-2-7-20-8-5-11(6-9-20)12-3-4-14(16)13(10-12)15(17,18)19/h3,10-11,14H,2,4-9H2,1H3
InChIKeyQBHXKQURIATKEN-UHFFFAOYSA-N
XLogP4.53
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.79
LogP ≤ 54.53
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-[[3-Chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-propan-2-ylpiperidine
CID 138699562
1-[[3-Chloro-2-fluoro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]-4-methylpiperidine
CID 138700160
1-(3-Chloropropyl)-4-[4-(trifluoromethyl)cyclohepta-1,3,5-trien-1-yl]piperidine
CID 142917443
2-ethyl-7-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-isoquinoline
CID 143866491
ethene;1-methyl-4-[(2Z,4E)-4-(trifluoromethyl)hexa-2,4-dienyl]piperidine
CID 144192157
(3R)-1-[(6-chloro-2-fluorocyclohexa-2,4-dien-1-yl)methyl]-3-methylpiperidine
CID 144347489
1-Methyl-4-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidine
CID 173170278
4-[(2Z,4Z)-3-chlorohexa-2,4-dien-2-yl]-4-fluoro-1-methylpiperidine
CID 143099834
1-methyl-4-[(2Z,4E)-4-(trifluoromethyl)hexa-2,4-dienyl]piperidine
CID 144192158
4-[4-Fluoro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-propylpiperidine
CID 152570119
4-[(1R)-4-chloro-1-methyl-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1-propylpiperidine
CID 162557177
1-Methyl-4-[3-methyl-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidine
CID 162561498

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-propylpiperidine?
The IUPAC name of 4-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-propylpiperidine (CID 89045354) is 4-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-propylpiperidine.
What is the SMILES notation for 4-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-propylpiperidine?
The canonical SMILES for 4-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-propylpiperidine is CCCN1CCC(C2=CCC(Cl)C(C(F)(F)F)=C2)CC1.
What is the InChIKey of 4-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-propylpiperidine?
The InChIKey is QBHXKQURIATKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClF3N/c1-2-7-20-8-5-11(6-9-20)12-3-4-14(16)13(10-12)15(17,18)19/h3,10-11,14H,2,4-9H2,1H3.
What are the key properties of 4-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-propylpiperidine?
4-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-propylpiperidine has a molecular weight of 307.79 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-1-propylpiperidine is sourced from PubChem (CID 89045354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).