1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole

C15H16F3N3O2 — CID 133341033

IUPAC1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
SMILESO=[N+]([O-])c1ccc(N2CCC(N3CC=CC3)C2)cc1C(F)(F)F
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)13-9-11(3-4-14(13)21(22)23)20-8-5-12(10-20)19-6-1-2-7-19/h1-4,9,12H,5-8,10H2
InChIKeyUQDZZAYIDBCVKS-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.06
Rot. Bonds3

About 1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole

1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole (PubChem CID 133341033) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole.

Molecular Properties

Compound Name1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
PubChem CID133341033
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole
SMILESO=[N+]([O-])c1ccc(N2CCC(N3CC=CC3)C2)cc1C(F)(F)F
InChIInChI=1S/C15H16F3N3O2/c16-15(17,18)13-9-11(3-4-14(13)21(22)23)20-8-5-12(10-20)19-6-1-2-7-19/h1-4,9,12H,5-8,10H2
InChIKeyUQDZZAYIDBCVKS-UHFFFAOYSA-N
XLogP3.06
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-nitro-3-(trifluoromethyl)phenyl]-9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane
CID 133341418
1-[4-nitro-3-(trifluoromethyl)phenyl]-4-(triazol-1-yl)piperidine
CID 133455677
(2S,6R)-2,6-dimethyl-4-[4-nitro-3-(trifluoromethyl)phenyl]morpholine
CID 133328197
[3-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133438012
2-nitro-5-(3-pyrrolidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 115501200
N-methyl-2-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-4-yl]acetamide
CID 133341455
2-[4-nitro-3-(trifluoromethyl)phenyl]-2-azabicyclo[4.2.1]nonane
CID 162589013
N-[1-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-yl]butanamide
CID 133354781
1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 166609128
9-methyl-3-(3-methylsulfonyl-4-nitrophenyl)-3,9-diazabicyclo[4.2.1]nonane
CID 133402711
2-methyl-6-[4-nitro-3-(trifluoromethyl)phenyl]-2,6-diazaspiro[3.4]octane
CID 122430191
7-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-2,7-diazaspiro[3.4]octane
CID 122430198

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole?
The IUPAC name of 1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole (CID 133341033) is 1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole.
What is the SMILES notation for 1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole?
The canonical SMILES for 1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole is O=[N+]([O-])c1ccc(N2CCC(N3CC=CC3)C2)cc1C(F)(F)F.
What is the InChIKey of 1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole?
The InChIKey is UQDZZAYIDBCVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c16-15(17,18)13-9-11(3-4-14(13)21(22)23)20-8-5-12(10-20)19-6-1-2-7-19/h1-4,9,12H,5-8,10H2.
What are the key properties of 1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole?
1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole has a molecular weight of 327.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-nitro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-2,5-dihydropyrrole is sourced from PubChem (CID 133341033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).