(3Z)-3-ethylidene-1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrrol-2-imine

C12H18FN3 — CID 178081162

IUPAC(3Z)-3-ethylidene-1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrrol-2-imine
SMILES[H]/N=C1C(=C/C)\C=CN\1[C@H]1CCN(C)C[C@@H]1F
InChIInChI=1S/C12H18FN3/c1-3-9-4-7-16(12(9)14)11-5-6-15(2)8-10(11)13/h3-4,7,10-11,14H,5-6,8H2,1-2H3/b9-3-,14-12+/t10-,11-/m0/s1
InChIKeyOOHDWXGVSHFYPT-ZCSYEPJNSA-N
MW223.29 g/mol
LogP1.78
Rot. Bonds1

About (3Z)-3-ethylidene-1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrrol-2-imine

(3Z)-3-ethylidene-1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrrol-2-imine (PubChem CID 178081162) has the molecular formula C12H18FN3 and a molecular weight of 223.29 g/mol. Its IUPAC name is (3Z)-3-ethylidene-1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrrol-2-imine.

Molecular Properties

Compound Name(3Z)-3-ethylidene-1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrrol-2-imine
PubChem CID178081162
Molecular FormulaC12H18FN3
Molecular Weight223.29 g/mol
Exact Mass223.15
IUPAC Name(3Z)-3-ethylidene-1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrrol-2-imine
SMILES[H]/N=C1C(=C/C)\C=CN\1[C@H]1CCN(C)C[C@@H]1F
InChIInChI=1S/C12H18FN3/c1-3-9-4-7-16(12(9)14)11-5-6-15(2)8-10(11)13/h3-4,7,10-11,14H,5-6,8H2,1-2H3/b9-3-,14-12+/t10-,11-/m0/s1
InChIKeyOOHDWXGVSHFYPT-ZCSYEPJNSA-N
XLogP1.78
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2E,3Z,5E)-2-ethylidene-6-fluoro-5-methyl-1-piperidin-1-ylhepta-3,5-dien-1-imine
CID 142082960
ethane;(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine
CID 164552181
(3Z)-3-ethylidenepyrrol-2-amine;3-fluoro-1-methylpiperidine
CID 178081171
(3Z)-3-ethylidene-1-hexan-3-ylpyrrol-2-imine
CID 164552182
(3Z)-1-cyclopentyl-3-ethylidenepyrrol-2-imine
CID 178005420

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-ethylidene-1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrrol-2-imine?
The IUPAC name of (3Z)-3-ethylidene-1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrrol-2-imine (CID 178081162) is (3Z)-3-ethylidene-1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrrol-2-imine.
What is the SMILES notation for (3Z)-3-ethylidene-1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrrol-2-imine?
The canonical SMILES for (3Z)-3-ethylidene-1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrrol-2-imine is [H]/N=C1C(=C/C)\C=CN\1[C@H]1CCN(C)C[C@@H]1F.
What is the InChIKey of (3Z)-3-ethylidene-1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrrol-2-imine?
The InChIKey is OOHDWXGVSHFYPT-ZCSYEPJNSA-N. The full InChI is InChI=1S/C12H18FN3/c1-3-9-4-7-16(12(9)14)11-5-6-15(2)8-10(11)13/h3-4,7,10-11,14H,5-6,8H2,1-2H3/b9-3-,14-12+/t10-,11-/m0/s1.
What are the key properties of (3Z)-3-ethylidene-1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrrol-2-imine?
(3Z)-3-ethylidene-1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrrol-2-imine has a molecular weight of 223.29 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-ethylidene-1-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]pyrrol-2-imine is sourced from PubChem (CID 178081162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).