N-[[1-(3,6-difluoro-2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]acetamide

C14H17F2N3O3 — CID 14834664

IUPACN-[[1-(3,6-difluoro-2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(c2c(F)cc([N+](=O)[O-])c(F)c2C)C1
InChIInChI=1S/C14H17F2N3O3/c1-8-13(16)12(19(21)22)5-11(15)14(8)18-4-3-10(7-18)6-17-9(2)20/h5,10H,3-4,6-7H2,1-2H3,(H,17,20)
InChIKeyCBFRYKOUCZFNRD-UHFFFAOYSA-N
MW313.30 g/mol
LogP2.14
Rot. Bonds4

About N-[[1-(3,6-difluoro-2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]acetamide

N-[[1-(3,6-difluoro-2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]acetamide (PubChem CID 14834664) has the molecular formula C14H17F2N3O3 and a molecular weight of 313.30 g/mol. Its IUPAC name is N-[[1-(3,6-difluoro-2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-(3,6-difluoro-2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]acetamide
PubChem CID14834664
Molecular FormulaC14H17F2N3O3
Molecular Weight313.30 g/mol
Exact Mass313.12
IUPAC NameN-[[1-(3,6-difluoro-2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(c2c(F)cc([N+](=O)[O-])c(F)c2C)C1
InChIInChI=1S/C14H17F2N3O3/c1-8-13(16)12(19(21)22)5-11(15)14(8)18-4-3-10(7-18)6-17-9(2)20/h5,10H,3-4,6-7H2,1-2H3,(H,17,20)
InChIKeyCBFRYKOUCZFNRD-UHFFFAOYSA-N
XLogP2.14
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 52.14
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'}

Analyze N-[[1-(3,6-difluoro-2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[1-(4-fluoro-2-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274957
N-[[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 60595066
N-[[1-(4-cyano-2,6-difluorophenyl)piperidin-3-yl]methyl]acetamide
CID 60609370
N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide
CID 55828579
N-[[(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]acetamide
CID 95187085
N-[[1-(4-nitrophenyl)piperidin-3-yl]methyl]acetamide
CID 133274968
N-[[1-(6-chloro-3-nitro-2-pyridinyl)piperidin-4-yl]methyl]acetamide
CID 102736823
3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 62681454
tert-butyl N-[[1-(4-amino-2,5-difluorophenyl)pyrrolidin-3-yl]methyl]carbamate;1,2,4-trifluoro-5-nitrobenzene
CID 157248254
[1-(1-cyclopropyl-6-fluoro-4-hydroxy-8-methyl-2-oxoquinolin-7-yl)pyrrolidin-3-yl]methylcarbamic acid
CID 118864704
[1-(7-fluoro-5-nitroquinolin-8-yl)pyrrolidin-3-yl]methanol
CID 83164690
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-nitro-5-sulfamoylbenzamide
CID 71875295

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,6-difluoro-2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]acetamide?
The IUPAC name of N-[[1-(3,6-difluoro-2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]acetamide (CID 14834664) is N-[[1-(3,6-difluoro-2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-(3,6-difluoro-2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]acetamide?
The canonical SMILES for N-[[1-(3,6-difluoro-2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]acetamide is CC(=O)NCC1CCN(c2c(F)cc([N+](=O)[O-])c(F)c2C)C1.
What is the InChIKey of N-[[1-(3,6-difluoro-2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]acetamide?
The InChIKey is CBFRYKOUCZFNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O3/c1-8-13(16)12(19(21)22)5-11(15)14(8)18-4-3-10(7-18)6-17-9(2)20/h5,10H,3-4,6-7H2,1-2H3,(H,17,20).
What are the key properties of N-[[1-(3,6-difluoro-2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]acetamide?
N-[[1-(3,6-difluoro-2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]acetamide has a molecular weight of 313.30 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,6-difluoro-2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]acetamide is sourced from PubChem (CID 14834664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).