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

C20H31F4N — CID 143281158

IUPACethane;5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine
SMILESCC.CC/C=C(F)\C=C/CC1=C2CCN(CC(F)(F)F)CC2C(C)C1
InChIInChI=1S/C18H25F4N.C2H6/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;1-2/h4-5,7,13,17H,3,6,8-12H2,1-2H3;1-2H3/b7-4-,15-5+;
InChIKeyYUQSSBYDTQXHGS-OFYIMEIFSA-N
MW361.47 g/mol
LogP6.44
Rot. Bonds5

About 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

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 (PubChem CID 143281158) has the molecular formula C20H31F4N and a molecular weight of 361.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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 CID143281158
Molecular FormulaC20H31F4N
Molecular Weight361.47 g/mol
Exact Mass361.24
IUPAC Nameethane;5-[(2Z,4E)-4-fluorohepta-2,4-dienyl]-7-methyl-2-(2,2,2-trifluoroethyl)-1,3,4,6,7,7a-hexahydrocyclopenta[c]pyridine
SMILESCC.CC/C=C(F)\C=C/CC1=C2CCN(CC(F)(F)F)CC2C(C)C1
InChIInChI=1S/C18H25F4N.C2H6/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;1-2/h4-5,7,13,17H,3,6,8-12H2,1-2H3;1-2H3/b7-4-,15-5+;
InChIKeyYUQSSBYDTQXHGS-OFYIMEIFSA-N
XLogP6.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 56.44
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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CC/C=C(F)\C=C/CC1=C2CCN(CC(F)(F)F)CC2C(C)C1.
What is the InChIKey of 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?
The InChIKey is YUQSSBYDTQXHGS-OFYIMEIFSA-N. The full InChI is InChI=1S/C18H25F4N.C2H6/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;1-2/h4-5,7,13,17H,3,6,8-12H2,1-2H3;1-2H3/b7-4-,15-5+;.
What are the key properties of 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?
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 has a molecular weight of 361.47 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143281158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).