1-ethyl-3-(fluoromethyl)-2,5-dihydropyrrole

C7H12FN — CID 117205465

IUPAC1-ethyl-3-(fluoromethyl)-2,5-dihydropyrrole
SMILESCCN1CC=C(CF)C1
InChIInChI=1S/C7H12FN/c1-2-9-4-3-7(5-8)6-9/h3H,2,4-6H2,1H3
InChIKeyCQUURKXAPZAYNN-UHFFFAOYSA-N
MW129.18 g/mol
LogP1.22
Rot. Bonds2

About 1-ethyl-3-(fluoromethyl)-2,5-dihydropyrrole

1-ethyl-3-(fluoromethyl)-2,5-dihydropyrrole (PubChem CID 117205465) has the molecular formula C7H12FN and a molecular weight of 129.18 g/mol. Its IUPAC name is 1-ethyl-3-(fluoromethyl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-ethyl-3-(fluoromethyl)-2,5-dihydropyrrole
PubChem CID117205465
Molecular FormulaC7H12FN
Molecular Weight129.18 g/mol
Exact Mass129.10
IUPAC Name1-ethyl-3-(fluoromethyl)-2,5-dihydropyrrole
SMILESCCN1CC=C(CF)C1
InChIInChI=1S/C7H12FN/c1-2-9-4-3-7(5-8)6-9/h3H,2,4-6H2,1H3
InChIKeyCQUURKXAPZAYNN-UHFFFAOYSA-N
XLogP1.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.18
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-fluoropropyl)-2,5-dihydro-1H-pyrrole
CID 145874744
3-Methyl-1-(trifluoromethyl)-2,5-dihydropyrrole
CID 68350116
1-(2-Fluoroethyl)-3-methyl-2,5-dihydropyrrole
CID 88589108
3-Fluoro-1-methyl-2,5-dihydropyrrole
CID 90903503
1-Methyl-3-(trifluoromethyl)-2,5-dihydropyrrole
CID 123870416
3-Ethylidene-1-(3-fluoropropyl)azetidine
CID 139336467
1-(1-Fluoroethyl)-2,5-dihydropyrrole
CID 139880311
N,3-dimethyl-N-(3,3,3-trifluoropropyl)but-2-en-1-amine
CID 144221055
(E)-N-ethyl-2-fluoro-N-methylbut-2-en-1-amine
CID 146384574
3-Methyl-1-(3,3,3-trifluoropropyl)-2,5-dihydropyrrole
CID 155775201
1-fluoro-N,N,2-trimethylprop-2-en-1-amine
CID 57352257
3-(Fluoromethyl)-1-methyl-2,5-dihydropyrrole
CID 117205462

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(fluoromethyl)-2,5-dihydropyrrole?
The IUPAC name of 1-ethyl-3-(fluoromethyl)-2,5-dihydropyrrole (CID 117205465) is 1-ethyl-3-(fluoromethyl)-2,5-dihydropyrrole.
What is the SMILES notation for 1-ethyl-3-(fluoromethyl)-2,5-dihydropyrrole?
The canonical SMILES for 1-ethyl-3-(fluoromethyl)-2,5-dihydropyrrole is CCN1CC=C(CF)C1.
What is the InChIKey of 1-ethyl-3-(fluoromethyl)-2,5-dihydropyrrole?
The InChIKey is CQUURKXAPZAYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN/c1-2-9-4-3-7(5-8)6-9/h3H,2,4-6H2,1H3.
What are the key properties of 1-ethyl-3-(fluoromethyl)-2,5-dihydropyrrole?
1-ethyl-3-(fluoromethyl)-2,5-dihydropyrrole has a molecular weight of 129.18 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(fluoromethyl)-2,5-dihydropyrrole is sourced from PubChem (CID 117205465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).