N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline

C13H17F2N3O2 — CID 115507744

IUPACN-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline
SMILESCCN1CCC(CNc2cc(F)cc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H17F2N3O2/c1-2-17-4-3-9(8-17)7-16-12-6-10(14)5-11(15)13(12)18(19)20/h5-6,9,16H,2-4,7-8H2,1H3
InChIKeyUDCUPNJJYSYNDS-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.63
Rot. Bonds5

About N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline

N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline (PubChem CID 115507744) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline.

Molecular Properties

Compound NameN-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline
PubChem CID115507744
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC NameN-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline
SMILESCCN1CCC(CNc2cc(F)cc(F)c2[N+](=O)[O-])C1
InChIInChI=1S/C13H17F2N3O2/c1-2-17-4-3-9(8-17)7-16-12-6-10(14)5-11(15)13(12)18(19)20/h5-6,9,16H,2-4,7-8H2,1H3
InChIKeyUDCUPNJJYSYNDS-UHFFFAOYSA-N
XLogP2.63
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.63
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-[(4-ethylcyclohexyl)methyl]-3,5-difluoro-2-nitroaniline
CID 115507763
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80899247
N-[(1-ethylpyrrolidin-3-yl)methyl]-2,4-dinitroaniline
CID 60911186
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-iodo-4-nitroaniline
CID 66095324
4-[(1-ethylpyrrolidin-3-yl)methylamino]-3-nitrobenzaldehyde
CID 83103928
N-[(1,1-dioxothiolan-2-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 115508038
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-nitropyridin-3-amine
CID 113224848
1-N-[(1-ethylpiperidin-4-yl)methyl]-3,5-difluorobenzene-1,2-diamine
CID 115506828
4-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80789254
N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydrazinyl-5-nitroaniline
CID 80898853
N-(3,5-difluoro-2-nitrophenyl)-1-methylpiperidin-3-amine
CID 115507795
N-(3-cyclopentylpropyl)-3,5-difluoro-2-nitroaniline
CID 106012836

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline?
The IUPAC name of N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline (CID 115507744) is N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline.
What is the SMILES notation for N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline?
The canonical SMILES for N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline is CCN1CCC(CNc2cc(F)cc(F)c2[N+](=O)[O-])C1.
What is the InChIKey of N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline?
The InChIKey is UDCUPNJJYSYNDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c1-2-17-4-3-9(8-17)7-16-12-6-10(14)5-11(15)13(12)18(19)20/h5-6,9,16H,2-4,7-8H2,1H3.
What are the key properties of N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline?
N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline has a molecular weight of 285.29 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrolidin-3-yl)methyl]-3,5-difluoro-2-nitroaniline is sourced from PubChem (CID 115507744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).