(2Z,3E)-2-ethylidene-3-fluoro-N-(2-pyrrolidin-1-ylethyl)hexa-3,5-dienamide

C14H21FN2O — CID 143656495

IUPAC(2Z,3E)-2-ethylidene-3-fluoro-N-(2-pyrrolidin-1-ylethyl)hexa-3,5-dienamide
SMILESC=C/C=C(F)\C(=C/C)C(=O)NCCN1CCCC1
InChIInChI=1S/C14H21FN2O/c1-3-7-13(15)12(4-2)14(18)16-8-11-17-9-5-6-10-17/h3-4,7H,1,5-6,8-11H2,2H3,(H,16,18)/b12-4+,13-7+
InChIKeyKDKRVBGHKRXHKW-XCEZIGKMSA-N
MW252.33 g/mol
LogP2.18
Rot. Bonds6

About (2Z,3E)-2-ethylidene-3-fluoro-N-(2-pyrrolidin-1-ylethyl)hexa-3,5-dienamide

(2Z,3E)-2-ethylidene-3-fluoro-N-(2-pyrrolidin-1-ylethyl)hexa-3,5-dienamide (PubChem CID 143656495) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is (2Z,3E)-2-ethylidene-3-fluoro-N-(2-pyrrolidin-1-ylethyl)hexa-3,5-dienamide.

Molecular Properties

Compound Name(2Z,3E)-2-ethylidene-3-fluoro-N-(2-pyrrolidin-1-ylethyl)hexa-3,5-dienamide
PubChem CID143656495
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name(2Z,3E)-2-ethylidene-3-fluoro-N-(2-pyrrolidin-1-ylethyl)hexa-3,5-dienamide
SMILESC=C/C=C(F)\C(=C/C)C(=O)NCCN1CCCC1
InChIInChI=1S/C14H21FN2O/c1-3-7-13(15)12(4-2)14(18)16-8-11-17-9-5-6-10-17/h3-4,7H,1,5-6,8-11H2,2H3,(H,16,18)/b12-4+,13-7+
InChIKeyKDKRVBGHKRXHKW-XCEZIGKMSA-N
XLogP2.18
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,3E)-2-ethylidene-3-fluoro-N-(2-pyrrolidin-1-ylethyl)hexa-3,5-dienamide?
The IUPAC name of (2Z,3E)-2-ethylidene-3-fluoro-N-(2-pyrrolidin-1-ylethyl)hexa-3,5-dienamide (CID 143656495) is (2Z,3E)-2-ethylidene-3-fluoro-N-(2-pyrrolidin-1-ylethyl)hexa-3,5-dienamide.
What is the SMILES notation for (2Z,3E)-2-ethylidene-3-fluoro-N-(2-pyrrolidin-1-ylethyl)hexa-3,5-dienamide?
The canonical SMILES for (2Z,3E)-2-ethylidene-3-fluoro-N-(2-pyrrolidin-1-ylethyl)hexa-3,5-dienamide is C=C/C=C(F)\C(=C/C)C(=O)NCCN1CCCC1.
What is the InChIKey of (2Z,3E)-2-ethylidene-3-fluoro-N-(2-pyrrolidin-1-ylethyl)hexa-3,5-dienamide?
The InChIKey is KDKRVBGHKRXHKW-XCEZIGKMSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-3-7-13(15)12(4-2)14(18)16-8-11-17-9-5-6-10-17/h3-4,7H,1,5-6,8-11H2,2H3,(H,16,18)/b12-4+,13-7+.
What are the key properties of (2Z,3E)-2-ethylidene-3-fluoro-N-(2-pyrrolidin-1-ylethyl)hexa-3,5-dienamide?
(2Z,3E)-2-ethylidene-3-fluoro-N-(2-pyrrolidin-1-ylethyl)hexa-3,5-dienamide has a molecular weight of 252.33 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3E)-2-ethylidene-3-fluoro-N-(2-pyrrolidin-1-ylethyl)hexa-3,5-dienamide is sourced from PubChem (CID 143656495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).