5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole

C11H14FN — CID 143331085

IUPAC5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole
SMILESC/C=C(F)\C=C/CC1=NCC(C)=C1
InChIInChI=1S/C11H14FN/c1-3-10(12)5-4-6-11-7-9(2)8-13-11/h3-5,7H,6,8H2,1-2H3/b5-4-,10-3+
InChIKeyMKPWPNNMGPKSQF-MZTCIMCMSA-N
MW179.24 g/mol
LogP3.21
Rot. Bonds3

About 5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole

5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole (PubChem CID 143331085) has the molecular formula C11H14FN and a molecular weight of 179.24 g/mol. Its IUPAC name is 5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole.

Molecular Properties

Compound Name5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole
PubChem CID143331085
Molecular FormulaC11H14FN
Molecular Weight179.24 g/mol
Exact Mass179.11
IUPAC Name5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole
SMILESC/C=C(F)\C=C/CC1=NCC(C)=C1
InChIInChI=1S/C11H14FN/c1-3-10(12)5-4-6-11-7-9(2)8-13-11/h3-5,7H,6,8H2,1-2H3/b5-4-,10-3+
InChIKeyMKPWPNNMGPKSQF-MZTCIMCMSA-N
XLogP3.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2H-Indole
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CID 90145839
(Z)-6,6-difluoro-N-methyl-5-methylidenehept-3-en-2-imine
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7-Fluoro-3-methyl-2-prop-1-enyl-2,3-dihydroquinoline
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(3E)-N-ethyl-4-(trifluoromethyl)hexa-3,5-dien-2-imine
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CID 129215964

Frequently Asked Questions

What is the IUPAC name of 5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole?
The IUPAC name of 5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole (CID 143331085) is 5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole.
What is the SMILES notation for 5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole?
The canonical SMILES for 5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole is C/C=C(F)\C=C/CC1=NCC(C)=C1.
What is the InChIKey of 5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole?
The InChIKey is MKPWPNNMGPKSQF-MZTCIMCMSA-N. The full InChI is InChI=1S/C11H14FN/c1-3-10(12)5-4-6-11-7-9(2)8-13-11/h3-5,7H,6,8H2,1-2H3/b5-4-,10-3+.
What are the key properties of 5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole?
5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole has a molecular weight of 179.24 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z,4E)-4-fluorohexa-2,4-dienyl]-3-methyl-2H-pyrrole is sourced from PubChem (CID 143331085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).