5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole

C15H18FN — CID 170067974

IUPAC5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole
SMILESC=C(C1=CC=C(F)CC1)C1=NCC(CCC)=C1
InChIInChI=1S/C15H18FN/c1-3-4-12-9-15(17-10-12)11(2)13-5-7-14(16)8-6-13/h5,7,9H,2-4,6,8,10H2,1H3
InChIKeyKAISDXWXCWUGCL-UHFFFAOYSA-N
MW231.31 g/mol
LogP4.30
Rot. Bonds4

About 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole

5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole (PubChem CID 170067974) has the molecular formula C15H18FN and a molecular weight of 231.31 g/mol. Its IUPAC name is 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole.

Molecular Properties

Compound Name5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole
PubChem CID170067974
Molecular FormulaC15H18FN
Molecular Weight231.31 g/mol
Exact Mass231.14
IUPAC Name5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole
SMILESC=C(C1=CC=C(F)CC1)C1=NCC(CCC)=C1
InChIInChI=1S/C15H18FN/c1-3-4-12-9-15(17-10-12)11(2)13-5-7-14(16)8-6-13/h5,7,9H,2-4,6,8,10H2,1H3
InChIKeyKAISDXWXCWUGCL-UHFFFAOYSA-N
XLogP4.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-N-pentylcyclohexa-2,4-dien-1-imine
CID 67831795
7-[(1E)-1-fluorobuta-1,3-dienyl]-2,4-dimethyl-3-azabicyclo[4.1.0]hepta-1(7),3,5-triene
CID 130413070
5-ethenyl-3-[3-(6-fluoro-4-methylcyclohexa-1,5-dien-1-yl)propyl]-2H-pyrrole
CID 134390099
4-(3-fluoro-6,6-dimethylcyclohexa-1,3-dien-1-yl)-3,5-dimethyl-2H-pyrrole
CID 156281232
3-methyl-6-[(3E,5E)-2,6,7-trifluorohepta-1,3,5-trien-4-yl]-2,3,4,5-tetrahydropyridine
CID 166963371
(Z,6Z)-N-[2-(1-fluoroethyl)but-2-enyl]-5-methyl-6-prop-2-ynylidenedec-4-en-2-imine
CID 167030786
5-(4-methylpent-3-enyl)-3,4-dihydro-2H-pyrrole
CID 10057693
6-[(E)-but-2-en-2-yl]-2,3,4,5-tetrahydropyridine
CID 135038641
(4E)-4-ethylidene-5-heptyl-2,3-dihydropyrrole
CID 101476035
3-Butyl-6-methyl-2,5-dihydropyridine
CID 57086307
3-[(3E,6Z)-5-propan-2-ylidenenona-1,3,6,8-tetraen-4-yl]-4,5,6,7-tetrahydro-1H-isoindole
CID 89188332
3-methyl-5,6-dihydro-1H-isoindole
CID 89358184

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole?
The IUPAC name of 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole (CID 170067974) is 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole.
What is the SMILES notation for 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole?
The canonical SMILES for 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole is C=C(C1=CC=C(F)CC1)C1=NCC(CCC)=C1.
What is the InChIKey of 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole?
The InChIKey is KAISDXWXCWUGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN/c1-3-4-12-9-15(17-10-12)11(2)13-5-7-14(16)8-6-13/h5,7,9H,2-4,6,8,10H2,1H3.
What are the key properties of 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole?
5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole has a molecular weight of 231.31 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-fluorocyclohexa-1,3-dien-1-yl)ethenyl]-3-propyl-2H-pyrrole is sourced from PubChem (CID 170067974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).