N-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide

C12H15ClFN3O — CID 114089074

IUPACN-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2cc(Cl)c(F)cc2N)C1
InChIInChI=1S/C12H15ClFN3O/c1-7(18)16-8-2-3-17(6-8)12-4-9(13)10(14)5-11(12)15/h4-5,8H,2-3,6,15H2,1H3,(H,16,18)
InChIKeyUVQWVTAEMBHBGR-UHFFFAOYSA-N
MW271.72 g/mol
LogP1.78
Rot. Bonds2

About N-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide

N-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide (PubChem CID 114089074) has the molecular formula C12H15ClFN3O and a molecular weight of 271.72 g/mol. Its IUPAC name is N-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide
PubChem CID114089074
Molecular FormulaC12H15ClFN3O
Molecular Weight271.72 g/mol
Exact Mass271.09
IUPAC NameN-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2cc(Cl)c(F)cc2N)C1
InChIInChI=1S/C12H15ClFN3O/c1-7(18)16-8-2-3-17(6-8)12-4-9(13)10(14)5-11(12)15/h4-5,8H,2-3,6,15H2,1H3,(H,16,18)
InChIKeyUVQWVTAEMBHBGR-UHFFFAOYSA-N
XLogP1.78
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide
CID 113402290
2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid
CID 113402594
[1-(2-amino-4-fluorophenyl)pyrrolidin-3-yl]carbamic acid
CID 118296358
1-(2-amino-4-chloro-5-fluorophenyl)piperidine-3-carboxamide
CID 66077177
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634
2-(3-acetamidopyrrolidin-1-yl)-3-fluorobenzoic acid
CID 113402378
4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid
CID 114062309
4-chloro-2-(2,6-dimethylmorpholin-4-yl)-5-fluoroaniline
CID 114088890
5-chloro-4-fluoro-2-(3-methylpiperidin-1-yl)aniline
CID 66079508
3-[[1-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]amino]-2-methyl-3-oxopropanoic acid
CID 122066406
N-[1-(3-cyano-5-fluorophenyl)pyrrolidin-3-yl]acetamide
CID 102817209
N-[1-[4-chloro-2-(methylaminomethyl)phenyl]piperidin-4-yl]acetamide
CID 114853385

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide (CID 114089074) is N-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(c2cc(Cl)c(F)cc2N)C1.
What is the InChIKey of N-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is UVQWVTAEMBHBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O/c1-7(18)16-8-2-3-17(6-8)12-4-9(13)10(14)5-11(12)15/h4-5,8H,2-3,6,15H2,1H3,(H,16,18).
What are the key properties of N-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide?
N-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 271.72 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 114089074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).