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

C12H18ClFN4O — CID 103552909

IUPAC2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C12H18ClFN4O/c1-6(2)17-9(19)5-18(3)12-8(16)4-7(15)10(13)11(12)14/h4,6H,5,15-16H2,1-3H3,(H,17,19)
InChIKeyVPANEENGPFJWNL-UHFFFAOYSA-N
MW288.75 g/mol
LogP1.60
Rot. Bonds4

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

2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide (PubChem CID 103552909) has the molecular formula C12H18ClFN4O and a molecular weight of 288.75 g/mol. Its IUPAC name is 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
PubChem CID103552909
Molecular FormulaC12H18ClFN4O
Molecular Weight288.75 g/mol
Exact Mass288.12
IUPAC Name2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)c1c(N)cc(N)c(Cl)c1F
InChIInChI=1S/C12H18ClFN4O/c1-6(2)17-9(19)5-18(3)12-8(16)4-7(15)10(13)11(12)14/h4,6H,5,15-16H2,1-3H3,(H,17,19)
InChIKeyVPANEENGPFJWNL-UHFFFAOYSA-N
XLogP1.60
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 51.60
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

2-(4,6-diamino-3-chloro-N-ethyl-2-fluoroanilino)-N-propan-2-ylacetamide
CID 103552879
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-methylacetamide
CID 103552661
2-(4-amino-5-chloro-N,2-dimethylanilino)-N-propan-2-ylacetamide
CID 115554773
5-chloro-1-N-ethyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine
CID 103552641
2-[2,6-difluoro-4-(hydroxymethyl)-N-methylanilino]-N-propan-2-ylacetamide
CID 63077398
2-(4-amino-N,2-dimethylanilino)-N-propan-2-ylacetamide
CID 55005109
5-chloro-6-fluoro-1-N-methyl-1-N-(4-methylpentan-2-yl)benzene-1,2,4-triamine
CID 103552904
3-amino-4,5-dichloro-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 61116726
2-[(3-amino-5-chloro-2-methylphenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 114379201
5-chloro-1-N-cycloheptyl-6-fluoro-1-N-methylbenzene-1,2,4-triamine
CID 103552727
2-(2-amino-N,3-dimethylanilino)-N-propan-2-ylacetamide
CID 114041230
2-[(5,6-diamino-2-pyridinyl)-methylamino]-N-propan-2-ylacetamide
CID 79826827

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide?
The IUPAC name of 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide (CID 103552909) is 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide is CC(C)NC(=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-propan-2-ylacetamide?
The InChIKey is VPANEENGPFJWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN4O/c1-6(2)17-9(19)5-18(3)12-8(16)4-7(15)10(13)11(12)14/h4,6H,5,15-16H2,1-3H3,(H,17,19).
What are the key properties of 2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide?
2-(4,6-diamino-3-chloro-2-fluoro-N-methylanilino)-N-propan-2-ylacetamide has a molecular weight of 288.75 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 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-propan-2-ylacetamide is sourced from PubChem (CID 103552909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).