1-(difluoromethyl)-3,4-di(propan-2-yl)-2,5-dihydropyrrole

C11H19F2N — CID 140596337

IUPAC1-(difluoromethyl)-3,4-di(propan-2-yl)-2,5-dihydropyrrole
SMILESCC(C)C1=C(C(C)C)CN(C(F)F)C1
InChIInChI=1S/C11H19F2N/c1-7(2)9-5-14(11(12)13)6-10(9)8(3)4/h7-8,11H,5-6H2,1-4H3
InChIKeyHQTJRULDGHESRS-UHFFFAOYSA-N
MW203.28 g/mol
LogP3.13
Rot. Bonds3

About 1-(difluoromethyl)-3,4-di(propan-2-yl)-2,5-dihydropyrrole

1-(difluoromethyl)-3,4-di(propan-2-yl)-2,5-dihydropyrrole (PubChem CID 140596337) has the molecular formula C11H19F2N and a molecular weight of 203.28 g/mol. Its IUPAC name is 1-(difluoromethyl)-3,4-di(propan-2-yl)-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-(difluoromethyl)-3,4-di(propan-2-yl)-2,5-dihydropyrrole
PubChem CID140596337
Molecular FormulaC11H19F2N
Molecular Weight203.28 g/mol
Exact Mass203.15
IUPAC Name1-(difluoromethyl)-3,4-di(propan-2-yl)-2,5-dihydropyrrole
SMILESCC(C)C1=C(C(C)C)CN(C(F)F)C1
InChIInChI=1S/C11H19F2N/c1-7(2)9-5-14(11(12)13)6-10(9)8(3)4/h7-8,11H,5-6H2,1-4H3
InChIKeyHQTJRULDGHESRS-UHFFFAOYSA-N
XLogP3.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Propan-2-ylidene-1-(2,2,2-trifluoroethyl)pyrrolidine
CID 138507099
1-(difluoromethyl)-4,5-di(propan-2-yl)-3,6-dihydro-2H-pyridine
CID 140596328
(3E)-1-methyl-3-(1,1,1-trifluoropropan-2-ylidene)pyrrolidine
CID 155160731
(3Z)-1-methyl-3-(1,1,1-trifluoropropan-2-ylidene)pyrrolidine
CID 155160951
1-methyl-5-propan-2-yl-3-(trifluoromethyl)-3,6-dihydro-2H-pyridine
CID 174169056
4-fluoro-1,5-di(propan-2-yl)-3,6-dihydro-2H-pyridine
CID 176790190
5-propan-2-yl-1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridine
CID 176931960
1-Ethyl-3-(2,2,2-trifluoroethyl)-2,5-dihydropyrrole
CID 117205458
1-(3-fluoropropyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine
CID 130725607
1-(2,2-difluoroethyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine
CID 131084449
1-(2-fluoroethyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine
CID 131085871
1-(2-fluorobutyl)-4,5-dimethyl-3,6-dihydro-2H-pyridine
CID 131106328

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3,4-di(propan-2-yl)-2,5-dihydropyrrole?
The IUPAC name of 1-(difluoromethyl)-3,4-di(propan-2-yl)-2,5-dihydropyrrole (CID 140596337) is 1-(difluoromethyl)-3,4-di(propan-2-yl)-2,5-dihydropyrrole.
What is the SMILES notation for 1-(difluoromethyl)-3,4-di(propan-2-yl)-2,5-dihydropyrrole?
The canonical SMILES for 1-(difluoromethyl)-3,4-di(propan-2-yl)-2,5-dihydropyrrole is CC(C)C1=C(C(C)C)CN(C(F)F)C1.
What is the InChIKey of 1-(difluoromethyl)-3,4-di(propan-2-yl)-2,5-dihydropyrrole?
The InChIKey is HQTJRULDGHESRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2N/c1-7(2)9-5-14(11(12)13)6-10(9)8(3)4/h7-8,11H,5-6H2,1-4H3.
What are the key properties of 1-(difluoromethyl)-3,4-di(propan-2-yl)-2,5-dihydropyrrole?
1-(difluoromethyl)-3,4-di(propan-2-yl)-2,5-dihydropyrrole has a molecular weight of 203.28 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3,4-di(propan-2-yl)-2,5-dihydropyrrole is sourced from PubChem (CID 140596337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).