4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline

C12H14F3N3O2 — CID 80563784

IUPAC4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCC2CCNC2)cc1C(F)(F)F
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)10-5-9(1-2-11(10)18(19)20)17-7-8-3-4-16-6-8/h1-2,5,8,16-17H,3-4,6-7H2
InChIKeyFQXDRRRUUFSMHG-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.63
Rot. Bonds4

About 4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline

4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline (PubChem CID 80563784) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline
PubChem CID80563784
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCC2CCNC2)cc1C(F)(F)F
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)10-5-9(1-2-11(10)18(19)20)17-7-8-3-4-16-6-8/h1-2,5,8,16-17H,3-4,6-7H2
InChIKeyFQXDRRRUUFSMHG-UHFFFAOYSA-N
XLogP2.63
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.63
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

N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
4-nitro-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62539886
N-[4-nitro-3-(trifluoromethyl)phenyl]piperidin-3-amine
CID 63319110
5-fluoro-2-nitro-N-[[(3R)-pyrrolidin-3-yl]methyl]aniline;hydrochloride
CID 66578178
4-chloro-3-nitro-N-(piperidin-3-ylmethyl)aniline
CID 80554162
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
5-nitro-N-(pyrrolidin-3-ylmethyl)-2-(trifluoromethyl)pyridin-4-amine
CID 106749939
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 115301528
N-[[4-[4-nitro-3-(trifluoromethyl)anilino]cyclohexyl]methyl]formamide
CID 87179646
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 60658945
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline (CID 80563784) is 4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline is O=[N+]([O-])c1ccc(NCC2CCNC2)cc1C(F)(F)F.
What is the InChIKey of 4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline?
The InChIKey is FQXDRRRUUFSMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)10-5-9(1-2-11(10)18(19)20)17-7-8-3-4-16-6-8/h1-2,5,8,16-17H,3-4,6-7H2.
What are the key properties of 4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline?
4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline has a molecular weight of 289.26 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 80563784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).