3-[(3S)-4-(3-fluoroprop-1-en-2-yl)-3-methyl-5-(3-methylidenecyclopenten-1-yl)cyclopenta-1,4-dien-1-yl]butan-2-imine

C19H24FN — CID 166989027

IUPAC3-[(3S)-4-(3-fluoroprop-1-en-2-yl)-3-methyl-5-(3-methylidenecyclopenten-1-yl)cyclopenta-1,4-dien-1-yl]butan-2-imine
SMILES[H]/N=C(\C)C(C)C1=C[C@H](C)C(C(=C)CF)=C1C1=CC(=C)CC1
InChIInChI=1S/C19H24FN/c1-11-6-7-16(8-11)19-17(14(4)15(5)21)9-12(2)18(19)13(3)10-20/h8-9,12,14,21H,1,3,6-7,10H2,2,4-5H3/b21-15+/t12-,14?/m0/s1
InChIKeyYBFKZBCILDIPPA-MFBMWOPPSA-N
MW285.41 g/mol
LogP5.34
Rot. Bonds5

About 3-[(3S)-4-(3-fluoroprop-1-en-2-yl)-3-methyl-5-(3-methylidenecyclopenten-1-yl)cyclopenta-1,4-dien-1-yl]butan-2-imine

3-[(3S)-4-(3-fluoroprop-1-en-2-yl)-3-methyl-5-(3-methylidenecyclopenten-1-yl)cyclopenta-1,4-dien-1-yl]butan-2-imine (PubChem CID 166989027) has the molecular formula C19H24FN and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-[(3S)-4-(3-fluoroprop-1-en-2-yl)-3-methyl-5-(3-methylidenecyclopenten-1-yl)cyclopenta-1,4-dien-1-yl]butan-2-imine.

Molecular Properties

Compound Name3-[(3S)-4-(3-fluoroprop-1-en-2-yl)-3-methyl-5-(3-methylidenecyclopenten-1-yl)cyclopenta-1,4-dien-1-yl]butan-2-imine
PubChem CID166989027
Molecular FormulaC19H24FN
Molecular Weight285.41 g/mol
Exact Mass285.19
IUPAC Name3-[(3S)-4-(3-fluoroprop-1-en-2-yl)-3-methyl-5-(3-methylidenecyclopenten-1-yl)cyclopenta-1,4-dien-1-yl]butan-2-imine
SMILES[H]/N=C(\C)C(C)C1=C[C@H](C)C(C(=C)CF)=C1C1=CC(=C)CC1
InChIInChI=1S/C19H24FN/c1-11-6-7-16(8-11)19-17(14(4)15(5)21)9-12(2)18(19)13(3)10-20/h8-9,12,14,21H,1,3,6-7,10H2,2,4-5H3/b21-15+/t12-,14?/m0/s1
InChIKeyYBFKZBCILDIPPA-MFBMWOPPSA-N
XLogP5.34
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.41
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-Ethylidene-6-fluoro-6-methyl-5-prop-1-en-2-yloctan-2-imine
CID 91340707
8-Ethenyl-2,4-difluoro-5,12-dimethyl-3-(trifluoromethyl)tetradeca-2,4,7-trien-6-imine
CID 91463138
9-Fluoro-5,7-dimethyldodeca-7,9-dien-4-imine
CID 123799788
9-Fluoro-4,5-dimethyl-8-methylideneundeca-5,9-dien-3-imine
CID 123891038
(6Z)-10-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)undeca-1,6-dien-5-imine
CID 153399956
(E)-6-fluoro-3-(2-methylpropyl)-5-propylnon-6-en-2-imine
CID 163433107
(2E)-2-[(Z)-3-fluoro-2-methylprop-1-enyl]-3-methyl-1-(2-methyl-2-propylcyclopentyl)penta-2,4-dien-1-imine
CID 166662523
(6Z,8Z)-10-ethyl-2-fluoro-4,6-dimethyl-10,10a-dihydro-1H-benzo[8]annulen-5-imine
CID 142313968
(8E,10Z)-6-ethyl-9-fluoro-N-methyl-7-methylidenedodeca-8,10-dien-5-imine
CID 143491216
(6Z,8Z)-4-fluoro-2,6-dimethyl-10-propylidene-1,10a-dihydrobenzo[8]annulen-5-imine
CID 144913873
4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine
CID 162546879
(3S)-3-(4-octylcyclohexa-2,4-dien-1-yl)cyclopentan-1-imine
CID 68219189

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-4-(3-fluoroprop-1-en-2-yl)-3-methyl-5-(3-methylidenecyclopenten-1-yl)cyclopenta-1,4-dien-1-yl]butan-2-imine?
The IUPAC name of 3-[(3S)-4-(3-fluoroprop-1-en-2-yl)-3-methyl-5-(3-methylidenecyclopenten-1-yl)cyclopenta-1,4-dien-1-yl]butan-2-imine (CID 166989027) is 3-[(3S)-4-(3-fluoroprop-1-en-2-yl)-3-methyl-5-(3-methylidenecyclopenten-1-yl)cyclopenta-1,4-dien-1-yl]butan-2-imine.
What is the SMILES notation for 3-[(3S)-4-(3-fluoroprop-1-en-2-yl)-3-methyl-5-(3-methylidenecyclopenten-1-yl)cyclopenta-1,4-dien-1-yl]butan-2-imine?
The canonical SMILES for 3-[(3S)-4-(3-fluoroprop-1-en-2-yl)-3-methyl-5-(3-methylidenecyclopenten-1-yl)cyclopenta-1,4-dien-1-yl]butan-2-imine is [H]/N=C(\C)C(C)C1=C[C@H](C)C(C(=C)CF)=C1C1=CC(=C)CC1.
What is the InChIKey of 3-[(3S)-4-(3-fluoroprop-1-en-2-yl)-3-methyl-5-(3-methylidenecyclopenten-1-yl)cyclopenta-1,4-dien-1-yl]butan-2-imine?
The InChIKey is YBFKZBCILDIPPA-MFBMWOPPSA-N. The full InChI is InChI=1S/C19H24FN/c1-11-6-7-16(8-11)19-17(14(4)15(5)21)9-12(2)18(19)13(3)10-20/h8-9,12,14,21H,1,3,6-7,10H2,2,4-5H3/b21-15+/t12-,14?/m0/s1.
What are the key properties of 3-[(3S)-4-(3-fluoroprop-1-en-2-yl)-3-methyl-5-(3-methylidenecyclopenten-1-yl)cyclopenta-1,4-dien-1-yl]butan-2-imine?
3-[(3S)-4-(3-fluoroprop-1-en-2-yl)-3-methyl-5-(3-methylidenecyclopenten-1-yl)cyclopenta-1,4-dien-1-yl]butan-2-imine has a molecular weight of 285.41 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-4-(3-fluoroprop-1-en-2-yl)-3-methyl-5-(3-methylidenecyclopenten-1-yl)cyclopenta-1,4-dien-1-yl]butan-2-imine is sourced from PubChem (CID 166989027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).