(2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole

C14H20FN — CID 167026133

IUPAC(2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole
SMILESC=C(/C=C\C(F)=C/C)[C@@H]1CCC(C(C)C)=N1
InChIInChI=1S/C14H20FN/c1-5-12(15)7-6-11(4)14-9-8-13(16-14)10(2)3/h5-7,10,14H,4,8-9H2,1-3H3/b7-6-,12-5+/t14-/m0/s1
InChIKeyKOXPZUQVKZAXMY-RBTWUDAMSA-N
MW221.32 g/mol
LogP4.23
Rot. Bonds4

About (2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole

(2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole (PubChem CID 167026133) has the molecular formula C14H20FN and a molecular weight of 221.32 g/mol. Its IUPAC name is (2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name(2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole
PubChem CID167026133
Molecular FormulaC14H20FN
Molecular Weight221.32 g/mol
Exact Mass221.16
IUPAC Name(2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole
SMILESC=C(/C=C\C(F)=C/C)[C@@H]1CCC(C(C)C)=N1
InChIInChI=1S/C14H20FN/c1-5-12(15)7-6-11(4)14-9-8-13(16-14)10(2)3/h5-7,10,14H,4,8-9H2,1-3H3/b7-6-,12-5+/t14-/m0/s1
InChIKeyKOXPZUQVKZAXMY-RBTWUDAMSA-N
XLogP4.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2H-1-Pyridine, 5-(1-butenyl)-3,4,6,7-tetrahydro-3-methyl-, hydrochloride, (E)-(+)-
CID 6445872
CID 6445873
CID 6445873
9-Fluoro-2,7-dimethyl-3,4,4a,5,6,10a-hexahydrocycloocta[b]pyridine
CID 123688718
5-ethenyl-3-[3-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)propyl]-2H-pyrrole
CID 134390099
N-ethyl-3-[2-fluoro-5-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]-2H-pyrrol-4-yl]-N-methylhexan-2-amine
CID 139378441
3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine
CID 166963371
(2S)-5-cyclopropyl-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-3,4-dihydro-2H-pyrrole
CID 167026383
(E)-N-[(4R)-2,7-dimethyloctan-4-yl]-3-fluoro-3-methylhex-4-en-2-imine
CID 170616648
5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 102519273
(2R)-5-methyl-2-(6-methylhept-5-en-2-yl)-3,4-dihydro-2H-pyrrole
CID 155937170
(8E,10Z)-6-ethyl-9-fluoro-N-methyl-7-methylidenedodeca-8,10-dien-5-imine
CID 143491216
5-[(E)-but-1-enyl]-3-methyl-3,4,6,7-tetrahydro-2H-cyclopenta[b]pyridine
CID 162980508

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole?
The IUPAC name of (2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole (CID 167026133) is (2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for (2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole?
The canonical SMILES for (2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole is C=C(/C=C\C(F)=C/C)[C@@H]1CCC(C(C)C)=N1.
What is the InChIKey of (2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole?
The InChIKey is KOXPZUQVKZAXMY-RBTWUDAMSA-N. The full InChI is InChI=1S/C14H20FN/c1-5-12(15)7-6-11(4)14-9-8-13(16-14)10(2)3/h5-7,10,14H,4,8-9H2,1-3H3/b7-6-,12-5+/t14-/m0/s1.
What are the key properties of (2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole?
(2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole has a molecular weight of 221.32 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-5-propan-2-yl-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 167026133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).