2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide

C13H20ClFN4O — CID 103552811

IUPAC2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C)c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C13H20ClFN4O/c1-4-19(5-2)10(20)7-18(3)13-9(17)6-8(16)11(14)12(13)15/h6H,4-5,7,16-17H2,1-3H3
InChIKeyHSRZACFGTTVZRX-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.95
Rot. Bonds5

About 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide

2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide (PubChem CID 103552811) has the molecular formula C13H20ClFN4O and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide.

Molecular Properties

Compound Name2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide
PubChem CID103552811
Molecular FormulaC13H20ClFN4O
Molecular Weight302.78 g/mol
Exact Mass302.13
IUPAC Name2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C)c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C13H20ClFN4O/c1-4-19(5-2)10(20)7-18(3)13-9(17)6-8(16)11(14)12(13)15/h6H,4-5,7,16-17H2,1-3H3
InChIKeyHSRZACFGTTVZRX-UHFFFAOYSA-N
XLogP1.95
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine
CID 103552641
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide
CID 103552661
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
CID 103552909
2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide
CID 103552879
2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide
CID 103552916
2-(4,6-diamino-3-chloro-2-fluorophenyl)sulfanyl-N,N-dimethylacetamide
CID 114233299
5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine
CID 103552904
5-chloro-1-N-[(2-chlorophenyl)methyl]-6-fluoro-1-N-methylbenzene-1,2,4-triamine
CID 103552776
2-(4,6-diamino-3-chloro-2-fluoroanilino)-N-ethyl-N-methylpropanamide
CID 103553561
2-amino-N-[2-(diethylamino)-2-oxoethyl]-4-fluoro-N-methylbenzamide
CID 63110325
N,N-diethyl-2-[4-fluoro-2-[(1R)-1-hydroxyethyl]-N-methylanilino]acetamide
CID 63371189
2-(2-carbamothioyl-N,4-dimethylanilino)-N,N-diethylacetamide
CID 107928670

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide?
The IUPAC name of 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide (CID 103552811) is 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide.
What is the SMILES notation for 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide?
The canonical SMILES for 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide is CCN(CC)C(=O)CN(C)c1c(N)cc(N)c(Cl)c1F.
What is the InChIKey of 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide?
The InChIKey is HSRZACFGTTVZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN4O/c1-4-19(5-2)10(20)7-18(3)13-9(17)6-8(16)11(14)12(13)15/h6H,4-5,7,16-17H2,1-3H3.
What are the key properties of 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide?
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide has a molecular weight of 302.78 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N,N-diethylacetamide is sourced from PubChem (CID 103552811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).