2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide

C12H18ClFN4O — CID 103552916

IUPAC2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide
SMILESCCCCN(CC(N)=O)c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C12H18ClFN4O/c1-2-3-4-18(6-9(17)19)12-8(16)5-7(15)10(13)11(12)14/h5H,2-4,6,15-16H2,1H3,(H2,17,19)
InChIKeyABIDNDTXYWDZFE-UHFFFAOYSA-N
MW288.75 g/mol
LogP1.74
Rot. Bonds6

About 2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide

2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide (PubChem CID 103552916) has the molecular formula C12H18ClFN4O and a molecular weight of 288.75 g/mol. Its IUPAC name is 2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide.

Molecular Properties

Compound Name2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide
PubChem CID103552916
Molecular FormulaC12H18ClFN4O
Molecular Weight288.75 g/mol
Exact Mass288.12
IUPAC Name2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide
SMILESCCCCN(CC(N)=O)c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C12H18ClFN4O/c1-2-3-4-18(6-9(17)19)12-8(16)5-7(15)10(13)11(12)14/h5H,2-4,6,15-16H2,1H3,(H2,17,19)
InChIKeyABIDNDTXYWDZFE-UHFFFAOYSA-N
XLogP1.74
TPSA98.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid
CID 112578598
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide
CID 103552811
2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide
CID 103552879
2-(2-amino-N-butyl-4-fluoro-5-methoxyanilino)acetamide
CID 55216070
2-(4-amino-N-butyl-2-methylanilino)acetamide
CID 55002760
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide
CID 103552661
2-(N-butyl-4-carbamothioyl-3-chloroanilino)acetamide
CID 62947297
2-(2-amino-N-butyl-4-fluoro-5-propan-2-yloxyanilino)acetamide
CID 63592607
5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine
CID 103552641
2-[butyl(pyrimidin-2-yl)amino]acetamide
CID 84590934
2-(4-fluoro-N-pentylanilino)acetamide
CID 57125952
2-[(6-amino-5-methylpyrimidin-4-yl)-butylamino]acetamide
CID 80821350

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide?
The IUPAC name of 2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide (CID 103552916) is 2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide.
What is the SMILES notation for 2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide?
The canonical SMILES for 2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide is CCCCN(CC(N)=O)c1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide?
The InChIKey is ABIDNDTXYWDZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN4O/c1-2-3-4-18(6-9(17)19)12-8(16)5-7(15)10(13)11(12)14/h5H,2-4,6,15-16H2,1H3,(H2,17,19).
What are the key properties of 2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide?
2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide has a molecular weight of 288.75 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide is sourced from PubChem (CID 103552916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).