4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline

C13H16F3N3O2 — CID 60658945

IUPAC4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCN2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)11-9-10(3-4-12(11)19(20)21)17-5-8-18-6-1-2-7-18/h3-4,9,17H,1-2,5-8H2
InChIKeySGKOGDLQRNXISV-UHFFFAOYSA-N
MW303.28 g/mol
LogP3.12
Rot. Bonds5

About 4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline

4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline (PubChem CID 60658945) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
PubChem CID60658945
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1ccc(NCCN2CCCC2)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)11-9-10(3-4-12(11)19(20)21)17-5-8-18-6-1-2-7-18/h3-4,9,17H,1-2,5-8H2
InChIKeySGKOGDLQRNXISV-UHFFFAOYSA-N
XLogP3.12
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 53.12
H-Bond Donors ≤ 51
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-[2-(azepan-1-yl)ethyl]-4-methyl-3-nitroaniline
CID 62910380
N-[2-(azepan-1-yl)ethyl]-3-methoxy-4-nitroaniline
CID 63672136
4-nitro-N-(2-pyrazol-1-ylethyl)-3-(trifluoromethyl)aniline
CID 61463010
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
4-methoxy-3-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 82096092
N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-4-nitro-3-(trifluoromethyl)aniline
CID 112808868
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389
N-(2-methyl-2-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 115671799
4-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 22048125

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline?
The IUPAC name of 4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline (CID 60658945) is 4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline is O=[N+]([O-])c1ccc(NCCN2CCCC2)cc1C(F)(F)F.
What is the InChIKey of 4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline?
The InChIKey is SGKOGDLQRNXISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)11-9-10(3-4-12(11)19(20)21)17-5-8-18-6-1-2-7-18/h3-4,9,17H,1-2,5-8H2.
What are the key properties of 4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline?
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline has a molecular weight of 303.28 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 60658945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).