1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C14H17F3N4O3 — CID 86796880

IUPAC1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCc1cc(NC(=O)NC2CCN(CC(F)(F)F)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17F3N4O3/c1-9-6-10(2-3-12(9)21(23)24)18-13(22)19-11-4-5-20(7-11)8-14(15,16)17/h2-3,6,11H,4-5,7-8H2,1H3,(H2,18,19,22)
InChIKeyCFGZYGBSLOIFJE-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.66
Rot. Bonds4

About 1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 86796880) has the molecular formula C14H17F3N4O3 and a molecular weight of 346.31 g/mol. Its IUPAC name is 1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
PubChem CID86796880
Molecular FormulaC14H17F3N4O3
Molecular Weight346.31 g/mol
Exact Mass346.13
IUPAC Name1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
SMILESCc1cc(NC(=O)NC2CCN(CC(F)(F)F)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17F3N4O3/c1-9-6-10(2-3-12(9)21(23)24)18-13(22)19-11-4-5-20(7-11)8-14(15,16)17/h2-3,6,11H,4-5,7-8H2,1H3,(H2,18,19,22)
InChIKeyCFGZYGBSLOIFJE-UHFFFAOYSA-N
XLogP2.66
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-5-nitro-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine
CID 133343060
(3R)-N-(3-fluoro-4-nitrophenyl)-1-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 97149101
1-(2-tert-butylphenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49111082
1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
1-[(3R)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131332
2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide
CID 86796871
1-[(3S)-3-(3-methyl-4-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 125131333
1-(1-benzylpiperidin-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 48953524
(2R,6S)-2,6-dimethyl-N-(3-methyl-4-nitrophenyl)morpholine-4-carboxamide
CID 75509755
4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
CID 99777913
1-(3,4-dihydro-2H-thiochromen-4-yl)-3-(3-methyl-4-nitrophenyl)urea
CID 112839983
1-[(1S)-1-(2,5-dimethylfuran-3-yl)ethyl]-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 95282642

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 86796880) is 1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is Cc1cc(NC(=O)NC2CCN(CC(F)(F)F)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
The InChIKey is CFGZYGBSLOIFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O3/c1-9-6-10(2-3-12(9)21(23)24)18-13(22)19-11-4-5-20(7-11)8-14(15,16)17/h2-3,6,11H,4-5,7-8H2,1H3,(H2,18,19,22).
What are the key properties of 1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?
1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 346.31 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-nitrophenyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 86796880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).