(2E,3E)-3-fluoro-2-(1-fluoropropylidene)-1-piperidin-1-ylhexa-3,5-dien-1-one

C14H19F2NO — CID 166838489

IUPAC(2E,3E)-3-fluoro-2-(1-fluoropropylidene)-1-piperidin-1-ylhexa-3,5-dien-1-one
SMILESC=C/C=C(F)\C(C(=O)N1CCCCC1)=C(\F)CC
InChIInChI=1S/C14H19F2NO/c1-3-8-12(16)13(11(15)4-2)14(18)17-9-6-5-7-10-17/h3,8H,1,4-7,9-10H2,2H3/b12-8+,13-11-
InChIKeyMQHPXUIMVBUWPQ-JERBJKNKSA-N
MW255.31 g/mol
LogP3.67
Rot. Bonds4

About (2E,3E)-3-fluoro-2-(1-fluoropropylidene)-1-piperidin-1-ylhexa-3,5-dien-1-one

(2E,3E)-3-fluoro-2-(1-fluoropropylidene)-1-piperidin-1-ylhexa-3,5-dien-1-one (PubChem CID 166838489) has the molecular formula C14H19F2NO and a molecular weight of 255.31 g/mol. Its IUPAC name is (2E,3E)-3-fluoro-2-(1-fluoropropylidene)-1-piperidin-1-ylhexa-3,5-dien-1-one.

Molecular Properties

Compound Name(2E,3E)-3-fluoro-2-(1-fluoropropylidene)-1-piperidin-1-ylhexa-3,5-dien-1-one
PubChem CID166838489
Molecular FormulaC14H19F2NO
Molecular Weight255.31 g/mol
Exact Mass255.14
IUPAC Name(2E,3E)-3-fluoro-2-(1-fluoropropylidene)-1-piperidin-1-ylhexa-3,5-dien-1-one
SMILESC=C/C=C(F)\C(C(=O)N1CCCCC1)=C(\F)CC
InChIInChI=1S/C14H19F2NO/c1-3-8-12(16)13(11(15)4-2)14(18)17-9-6-5-7-10-17/h3,8H,1,4-7,9-10H2,2H3/b12-8+,13-11-
InChIKeyMQHPXUIMVBUWPQ-JERBJKNKSA-N
XLogP3.67
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z-Decadienoyl)piperidine
CID 21634287
Neopellitorine B
CID 11118018
2,4-Decadienoic acid piperidide
CID 73816694
(2E)-1-piperidin-1-yldeca-2,4-dien-1-one
CID 172863088
(2E,4E)-5,9-dimethyl-1-piperidin-1-yldeca-2,4,8-trien-1-one
CID 44561415
(2E,4E,8Z,11Z)-1-piperidin-1-yltetradeca-2,4,8,11-tetraen-1-one
CID 11403481
(2E,4E,8Z)-1-piperidin-1-yldeca-2,4,8-trien-1-one
CID 14427414
1-Piperidin-1-yldeca-2,4,8-trien-1-one
CID 163073268
(2Z)-N,N-dibutyl-4-methyl-2-(trifluoromethyl)penta-2,4-dienamide
CID 15399691
(4,4-Difluoropiperidin-1-yl)-(4-methylcyclohexa-1,5-dien-1-yl)methanone
CID 70224442
1-(4-Ethylidene-3-methylidenepiperidin-1-yl)-2,2,2-trifluoroethanone
CID 123837083
(6-Fluoro-2-methylcyclohexa-1,5-dien-1-yl)-piperidin-1-ylmethanone
CID 129084394

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-3-fluoro-2-(1-fluoropropylidene)-1-piperidin-1-ylhexa-3,5-dien-1-one?
The IUPAC name of (2E,3E)-3-fluoro-2-(1-fluoropropylidene)-1-piperidin-1-ylhexa-3,5-dien-1-one (CID 166838489) is (2E,3E)-3-fluoro-2-(1-fluoropropylidene)-1-piperidin-1-ylhexa-3,5-dien-1-one.
What is the SMILES notation for (2E,3E)-3-fluoro-2-(1-fluoropropylidene)-1-piperidin-1-ylhexa-3,5-dien-1-one?
The canonical SMILES for (2E,3E)-3-fluoro-2-(1-fluoropropylidene)-1-piperidin-1-ylhexa-3,5-dien-1-one is C=C/C=C(F)\C(C(=O)N1CCCCC1)=C(\F)CC.
What is the InChIKey of (2E,3E)-3-fluoro-2-(1-fluoropropylidene)-1-piperidin-1-ylhexa-3,5-dien-1-one?
The InChIKey is MQHPXUIMVBUWPQ-JERBJKNKSA-N. The full InChI is InChI=1S/C14H19F2NO/c1-3-8-12(16)13(11(15)4-2)14(18)17-9-6-5-7-10-17/h3,8H,1,4-7,9-10H2,2H3/b12-8+,13-11-.
What are the key properties of (2E,3E)-3-fluoro-2-(1-fluoropropylidene)-1-piperidin-1-ylhexa-3,5-dien-1-one?
(2E,3E)-3-fluoro-2-(1-fluoropropylidene)-1-piperidin-1-ylhexa-3,5-dien-1-one has a molecular weight of 255.31 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-3-fluoro-2-(1-fluoropropylidene)-1-piperidin-1-ylhexa-3,5-dien-1-one is sourced from PubChem (CID 166838489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).