5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine

C18H25F4N — CID 143281159

IUPAC5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine
SMILESCC/C=C(F)\C=C/CC1=C2CCN(CC(F)(F)F)CC2C(C)C1
InChIInChI=1S/C18H25F4N/c1-3-5-15(19)7-4-6-14-10-13(2)17-11-23(9-8-16(14)17)12-18(20,21)22/h4-5,7,13,17H,3,6,8-12H2,1-2H3/b7-4-,15-5+
InChIKeyLJLFSRNWFOUKKL-LWNSUNLVSA-N
MW331.40 g/mol
LogP5.42
Rot. Bonds5

About 5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine

5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine (PubChem CID 143281159) has the molecular formula C18H25F4N and a molecular weight of 331.40 g/mol. Its IUPAC name is 5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine.

Molecular Properties

Compound Name5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine
PubChem CID143281159
Molecular FormulaC18H25F4N
Molecular Weight331.40 g/mol
Exact Mass331.19
IUPAC Name5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine
SMILESCC/C=C(F)\C=C/CC1=C2CCN(CC(F)(F)F)CC2C(C)C1
InChIInChI=1S/C18H25F4N/c1-3-5-15(19)7-4-6-14-10-13(2)17-11-23(9-8-16(14)17)12-18(20,21)22/h4-5,7,13,17H,3,6,8-12H2,1-2H3/b7-4-,15-5+
InChIKeyLJLFSRNWFOUKKL-LWNSUNLVSA-N
XLogP5.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.40
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine with MolForge

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Related Compounds

1-Ethyl-4-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidine
CID 70954594
2-ethyl-8-(trifluoromethyl)-3,4,8,8a-tetrahydro-1H-isoquinoline
CID 89514082
3-[(2,6-Difluoro-6-methylcyclohexa-2,4-dien-1-yl)methyl]-1-methylpiperidine
CID 123685991
3-(cyclohexa-2,4-dien-1-ylmethyl)-1-[(2Z,4E)-5-fluorohepta-2,4,6-trienyl]-5-methylpiperidine
CID 138507744
4-[(3Z)-3-fluoro-4-(trifluoromethyl)hexa-1,3,5-trien-2-yl]-1-methylpiperidine
CID 143151032
ethane;5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine
CID 143281158
N-ethyl-N-methyl-2-[6-methyl-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanamine
CID 143866552
3-[(3E,5Z)-3,7-difluorohepta-3,5-dienyl]-1-methylpiperidine
CID 144302448
4-[(3Z,5E)-4,5-difluoro-3-(trifluoromethyl)hepta-1,3,5-trien-2-yl]-1-methylpiperidine
CID 144954999
(2R,4S)-4-(difluoromethyl)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-1-propan-2-ylpiperidine
CID 146693104
4-[5-Fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1-propylpiperidine
CID 152497843
1-(2-Fluoroethyl)-4-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)piperidine
CID 155197640

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine?
The IUPAC name of 5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine (CID 143281159) is 5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine.
What is the SMILES notation for 5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine?
The canonical SMILES for 5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine is CC/C=C(F)\C=C/CC1=C2CCN(CC(F)(F)F)CC2C(C)C1.
What is the InChIKey of 5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine?
The InChIKey is LJLFSRNWFOUKKL-LWNSUNLVSA-N. The full InChI is InChI=1S/C18H25F4N/c1-3-5-15(19)7-4-6-14-10-13(2)17-11-23(9-8-16(14)17)12-18(20,21)22/h4-5,7,13,17H,3,6,8-12H2,1-2H3/b7-4-,15-5+.
What are the key properties of 5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine?
5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine has a molecular weight of 331.40 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine is sourced from PubChem (CID 143281159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).