3-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole

C10H14FN — CID 165411675

IUPAC3-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole
SMILESC=C(C)/C=C(/F)C1=C(C)CNC1
InChIInChI=1S/C10H14FN/c1-7(2)4-10(11)9-6-12-5-8(9)3/h4,12H,1,5-6H2,2-3H3/b10-4+
InChIKeyCMJXJWBWRSXLLN-ONNFQVAWSA-N
MW167.23 g/mol
LogP2.34
Rot. Bonds2

About 3-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole

3-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole (PubChem CID 165411675) has the molecular formula C10H14FN and a molecular weight of 167.23 g/mol. Its IUPAC name is 3-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole.

Molecular Properties

Compound Name3-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole
PubChem CID165411675
Molecular FormulaC10H14FN
Molecular Weight167.23 g/mol
Exact Mass167.11
IUPAC Name3-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole
SMILESC=C(C)/C=C(/F)C1=C(C)CNC1
InChIInChI=1S/C10H14FN/c1-7(2)4-10(11)9-6-12-5-8(9)3/h4,12H,1,5-6H2,2-3H3/b10-4+
InChIKeyCMJXJWBWRSXLLN-ONNFQVAWSA-N
XLogP2.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-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

1-(4-fluorocyclohexa-1,5-dien-1-yl)-N-methylmethanamine
CID 70372203
(2E,3E)-2-ethylidene-4-fluoro-N-methylhexa-3,5-dien-1-amine
CID 88224148
(3E,4Z)-3-ethylidene-4-(1-fluoroethylidene)pyrrolidine
CID 88957760
5-[(1E)-2-fluorobuta-1,3-dienyl]-4-methyl-1,2,3,6-tetrahydropyridine
CID 89167830
(2E)-2-[(Z)-but-2-en-2-yl]-N-methyl-4-(trifluoromethyl)penta-2,4-dien-1-amine
CID 89228068
2-ethylidene-4-fluoro-N-methylhexa-3,5-dien-1-amine
CID 90894312
(E,2R)-4-fluoro-N-methyl-3-methylidenehex-4-en-2-amine
CID 117854387
4-fluoro-N-methyl-2-methylidenepent-3-en-1-amine
CID 123939942
(3Z)-N-methyl-2-methylidene-5-(trifluoromethyl)hexa-3,5-dien-1-amine
CID 126710459
(E)-5,5,5-trifluoro-N-methyl-2-methylidenepent-3-en-1-amine
CID 126710477
(2E,3Z)-N-(2,2-difluoroethyl)-2-ethylidenehexa-3,5-dien-1-amine
CID 129116402
(2E)-2-(2-fluoroethylidene)-4-methyl-N-[(2Z)-4-methylpenta-2,4-dien-2-yl]pent-3-en-1-amine
CID 134291684

Frequently Asked Questions

What is the IUPAC name of 3-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole?
The IUPAC name of 3-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole (CID 165411675) is 3-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole.
What is the SMILES notation for 3-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole?
The canonical SMILES for 3-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole is C=C(C)/C=C(/F)C1=C(C)CNC1.
What is the InChIKey of 3-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole?
The InChIKey is CMJXJWBWRSXLLN-ONNFQVAWSA-N. The full InChI is InChI=1S/C10H14FN/c1-7(2)4-10(11)9-6-12-5-8(9)3/h4,12H,1,5-6H2,2-3H3/b10-4+.
What are the key properties of 3-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole?
3-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole has a molecular weight of 167.23 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E)-1-fluoro-3-methylbuta-1,3-dienyl]-4-methyl-2,5-dihydro-1H-pyrrole is sourced from PubChem (CID 165411675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).