[(2E)-3-[(3S)-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]niobium

C10H12F2NNb- — CID 163237608

IUPAC[(2E)-3-[(3S)-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]niobium
SMILES[H]/[C-]=C/C(=C\C=[Nb])[C@H]1CNCCC1(F)F
InChIInChI=1S/C10H12F2N.Nb/c1-3-8(4-2)9-7-13-6-5-10(9,11)12;/h1-4,9,13H,5-7H2;/q-1;/b8-3+;/t9-;/m1./s1
InChIKeyREQRYMRTWJTJCF-MZXMBYQYSA-N
MW277.12 g/mol
LogP1.50
Rot. Bonds3

About [(2E)-3-[(3S)-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]niobium

[(2E)-3-[(3S)-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]niobium (PubChem CID 163237608) has the molecular formula C10H12F2NNb- and a molecular weight of 277.12 g/mol. Its IUPAC name is [(2E)-3-[(3S)-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]niobium.

Molecular Properties

Compound Name[(2E)-3-[(3S)-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]niobium
PubChem CID163237608
Molecular FormulaC10H12F2NNb-
Molecular Weight277.12 g/mol
Exact Mass277.00
IUPAC Name[(2E)-3-[(3S)-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]niobium
SMILES[H]/[C-]=C/C(=C\C=[Nb])[C@H]1CNCCC1(F)F
InChIInChI=1S/C10H12F2N.Nb/c1-3-8(4-2)9-7-13-6-5-10(9,11)12;/h1-4,9,13H,5-7H2;/q-1;/b8-3+;/t9-;/m1./s1
InChIKeyREQRYMRTWJTJCF-MZXMBYQYSA-N
XLogP1.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-3-[(3S)-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]niobium?
The IUPAC name of [(2E)-3-[(3S)-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]niobium (CID 163237608) is [(2E)-3-[(3S)-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]niobium.
What is the SMILES notation for [(2E)-3-[(3S)-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]niobium?
The canonical SMILES for [(2E)-3-[(3S)-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]niobium is [H]/[C-]=C/C(=C\C=[Nb])[C@H]1CNCCC1(F)F.
What is the InChIKey of [(2E)-3-[(3S)-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]niobium?
The InChIKey is REQRYMRTWJTJCF-MZXMBYQYSA-N. The full InChI is InChI=1S/C10H12F2N.Nb/c1-3-8(4-2)9-7-13-6-5-10(9,11)12;/h1-4,9,13H,5-7H2;/q-1;/b8-3+;/t9-;/m1./s1.
What are the key properties of [(2E)-3-[(3S)-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]niobium?
[(2E)-3-[(3S)-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]niobium has a molecular weight of 277.12 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3-[(3S)-4,4-difluoropiperidin-3-yl]penta-2,4-dienylidene]niobium is sourced from PubChem (CID 163237608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).