1-[3-[2-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one

C14H14F3N3O3 — CID 146568286

IUPAC1-[3-[2-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2cccc(C(F)(F)F)c2[N+](=O)[O-])C1
InChIInChI=1S/C14H14F3N3O3/c1-2-12(21)19-7-6-9(8-19)18-11-5-3-4-10(14(15,16)17)13(11)20(22)23/h2-5,9,18H,1,6-8H2
InChIKeyYYVJJLBKTKYZBY-UHFFFAOYSA-N
MW329.28 g/mol
LogP2.81
Rot. Bonds4

About 1-[3-[2-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[2-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 146568286) has the molecular formula C14H14F3N3O3 and a molecular weight of 329.28 g/mol. Its IUPAC name is 1-[3-[2-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[2-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID146568286
Molecular FormulaC14H14F3N3O3
Molecular Weight329.28 g/mol
Exact Mass329.10
IUPAC Name1-[3-[2-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Nc2cccc(C(F)(F)F)c2[N+](=O)[O-])C1
InChIInChI=1S/C14H14F3N3O3/c1-2-12(21)19-7-6-9(8-19)18-11-5-3-4-10(14(15,16)17)13(11)20(22)23/h2-5,9,18H,1,6-8H2
InChIKeyYYVJJLBKTKYZBY-UHFFFAOYSA-N
XLogP2.81
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

1-[3-(3-fluoro-2-nitroanilino)pyrrolidin-1-yl]propan-1-one
CID 133366730
tert-butyl 3-[2-(trifluoromethyl)anilino]pyrrolidine-1-carboxylate
CID 103820804
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
2-[2-nitro-3-(trifluoromethyl)anilino]benzoic acid
CID 45117712
ethyl 4-(3-methoxy-2-nitroanilino)piperidine-1-carboxylate
CID 69177022
tert-butyl 4-(3-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 130431417
N-(3-chloro-2-nitrophenyl)-1-methylpyrrolidin-3-amine
CID 113458877
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
N-[4-methyl-2-(trifluoromethyl)phenyl]-1-prop-2-enoylpiperidine-4-carboxamide
CID 172888872
N-(3-chloro-2-nitrophenyl)-1-cyclopropylpyrrolidin-3-amine
CID 104835856
3-(cyclohexylamino)-2-nitrobenzoic acid
CID 113332017
1-[(3S)-3-[[8-[5-(trifluoromethyl)-2-pyridinyl]pyrazino[2,3-d]pyridazin-5-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 171422984

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[2-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one (CID 146568286) is 1-[3-[2-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[2-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[2-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cccc(C(F)(F)F)c2[N+](=O)[O-])C1.
What is the InChIKey of 1-[3-[2-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is YYVJJLBKTKYZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O3/c1-2-12(21)19-7-6-9(8-19)18-11-5-3-4-10(14(15,16)17)13(11)20(22)23/h2-5,9,18H,1,6-8H2.
What are the key properties of 1-[3-[2-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[2-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 329.28 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-nitro-3-(trifluoromethyl)anilino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 146568286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).