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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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).