2-[1-[(1E,3Z)-5-(1-fluoroethyl)cycloocta-1,3,5-trien-1-yl]cyclopentyl]acetonitrile

C17H22FN — CID 130452386

IUPAC2-[1-[(1E,3Z)-5-(1-fluoroethyl)cycloocta-1,3,5-trien-1-yl]cyclopentyl]acetonitrile
SMILESCC(F)C1=CCC/C(C2(CC#N)CCCC2)=C\C=C/1
InChIInChI=1S/C17H22FN/c1-14(18)15-6-4-8-16(9-5-7-15)17(12-13-19)10-2-3-11-17/h4,6-8,14H,2-3,5,9-12H2,1H3/b6-4-,15-7?,16-8+
InChIKeyLOQDCSSDTREGQC-XMSSUJCISA-N
MW259.37 g/mol
LogP5.02
Rot. Bonds3

About 2-[1-[(1E,3Z)-5-(1-fluoroethyl)cycloocta-1,3,5-trien-1-yl]cyclopentyl]acetonitrile

2-[1-[(1E,3Z)-5-(1-fluoroethyl)cycloocta-1,3,5-trien-1-yl]cyclopentyl]acetonitrile (PubChem CID 130452386) has the molecular formula C17H22FN and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[1-[(1E,3Z)-5-(1-fluoroethyl)cycloocta-1,3,5-trien-1-yl]cyclopentyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[(1E,3Z)-5-(1-fluoroethyl)cycloocta-1,3,5-trien-1-yl]cyclopentyl]acetonitrile
PubChem CID130452386
Molecular FormulaC17H22FN
Molecular Weight259.37 g/mol
Exact Mass259.17
IUPAC Name2-[1-[(1E,3Z)-5-(1-fluoroethyl)cycloocta-1,3,5-trien-1-yl]cyclopentyl]acetonitrile
SMILESCC(F)C1=CCC/C(C2(CC#N)CCCC2)=C\C=C/1
InChIInChI=1S/C17H22FN/c1-14(18)15-6-4-8-16(9-5-7-15)17(12-13-19)10-2-3-11-17/h4,6-8,14H,2-3,5,9-12H2,1H3/b6-4-,15-7?,16-8+
InChIKeyLOQDCSSDTREGQC-XMSSUJCISA-N
XLogP5.02
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.37
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[1-[(1E,3Z)-5-(1-fluoroethyl)cycloocta-1,3,5-trien-1-yl]cyclopentyl]acetonitrile with MolForge

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Related Compounds

(Z)-3-butyl-6,7-difluoro-3-methyl-5-methylideneoct-6-enenitrile
CID 166907391
(3Z,5Z)-3-butan-2-yl-6-ethyl-4-fluoro-2,2-dimethylocta-3,5,7-trienenitrile
CID 166991113
2-[1-[(1E)-5-(1-fluoroethyl)cycloocta-1,3,5-trien-1-yl]cyclopentyl]acetonitrile
CID 173713638
(1Z)-2-fluoro-8-methyl-4-[(3S,6S)-6-methylnonan-3-yl]cycloocta-1,3,5-triene-1-carbonitrile
CID 173722095
2-[(3Z)-2-chloro-3-fluorohepta-1,3,5-trien-4-yl]-5,7,7-trimethyloctanenitrile
CID 166167728
(E)-3-[(Z)-prop-1-enyl]-2,2-dipropylhex-3-enenitrile
CID 126516313
(3E)-2,3-bis(ethenyl)-2-(2-methylpropyl)trideca-3,12-dienenitrile
CID 126733470
(2E,4E)-2-ethyl-4-(1-ethylcyclopentyl)-6-methylocta-2,4-dienenitrile
CID 130452412
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopentane-1-carbonitrile
CID 132265033
(3E,5Z)-2-butyl-3-ethenyl-2-propylhepta-3,5-dienenitrile;ethane
CID 145015427
(4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-4,6-dienenitrile
CID 145089415
1-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]cyclopentane-1-carbonitrile
CID 145495414

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1E,3Z)-5-(1-fluoroethyl)cycloocta-1,3,5-trien-1-yl]cyclopentyl]acetonitrile?
The IUPAC name of 2-[1-[(1E,3Z)-5-(1-fluoroethyl)cycloocta-1,3,5-trien-1-yl]cyclopentyl]acetonitrile (CID 130452386) is 2-[1-[(1E,3Z)-5-(1-fluoroethyl)cycloocta-1,3,5-trien-1-yl]cyclopentyl]acetonitrile.
What is the SMILES notation for 2-[1-[(1E,3Z)-5-(1-fluoroethyl)cycloocta-1,3,5-trien-1-yl]cyclopentyl]acetonitrile?
The canonical SMILES for 2-[1-[(1E,3Z)-5-(1-fluoroethyl)cycloocta-1,3,5-trien-1-yl]cyclopentyl]acetonitrile is CC(F)C1=CCC/C(C2(CC#N)CCCC2)=C\C=C/1.
What is the InChIKey of 2-[1-[(1E,3Z)-5-(1-fluoroethyl)cycloocta-1,3,5-trien-1-yl]cyclopentyl]acetonitrile?
The InChIKey is LOQDCSSDTREGQC-XMSSUJCISA-N. The full InChI is InChI=1S/C17H22FN/c1-14(18)15-6-4-8-16(9-5-7-15)17(12-13-19)10-2-3-11-17/h4,6-8,14H,2-3,5,9-12H2,1H3/b6-4-,15-7?,16-8+.
What are the key properties of 2-[1-[(1E,3Z)-5-(1-fluoroethyl)cycloocta-1,3,5-trien-1-yl]cyclopentyl]acetonitrile?
2-[1-[(1E,3Z)-5-(1-fluoroethyl)cycloocta-1,3,5-trien-1-yl]cyclopentyl]acetonitrile has a molecular weight of 259.37 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1E,3Z)-5-(1-fluoroethyl)cycloocta-1,3,5-trien-1-yl]cyclopentyl]acetonitrile is sourced from PubChem (CID 130452386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).