4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one

C12H19F2N5O3 — CID 54323124

IUPAC4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
SMILESCC(C)(NCC(F)(F)CN)C(=O)CCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C12H19F2N5O3/c1-11(2,17-8-12(13,14)7-15)9(20)3-5-18-6-4-16-10(18)19(21)22/h4,6,17H,3,5,7-8,15H2,1-2H3
InChIKeySTANYZGCEONDST-UHFFFAOYSA-N
MW319.31 g/mol
LogP0.71
Rot. Bonds9

About 4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one

4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one (PubChem CID 54323124) has the molecular formula C12H19F2N5O3 and a molecular weight of 319.31 g/mol. Its IUPAC name is 4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one.

Molecular Properties

Compound Name4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
PubChem CID54323124
Molecular FormulaC12H19F2N5O3
Molecular Weight319.31 g/mol
Exact Mass319.15
IUPAC Name4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
SMILESCC(C)(NCC(F)(F)CN)C(=O)CCn1ccnc1[N+](=O)[O-]
InChIInChI=1S/C12H19F2N5O3/c1-11(2,17-8-12(13,14)7-15)9(20)3-5-18-6-4-16-10(18)19(21)22/h4,6,17H,3,5,7-8,15H2,1-2H3
InChIKeySTANYZGCEONDST-UHFFFAOYSA-N
XLogP0.71
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NE)-N-[4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
CID 22287746
4-[[2,2-Difluoro-3-[(2-methyl-3-oxobutan-2-yl)amino]propyl]amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one
CID 22287770
2,2-difluoro-N-[2-methyl-5-(2-nitroimidazol-1-yl)-3-nitrosopentan-2-yl]-N'-(2-methyl-3-nitrosobutan-2-yl)propane-1,3-diamine
CID 53984285
2-(2-nitroimidazol-1-yl)-N-(2,3,3-trifluoro-2-methylbutyl)acetamide
CID 59811663
2-(2-nitroimidazol-1-yl)-N-(2,3,3-trifluoropentyl)acetamide
CID 69829212
N-(3,3-difluoropentyl)-2-(2-nitroimidazol-1-yl)acetamide
CID 69829258
4-(3-amino-2,2-difluoropropylamino)-4-methyl-1-(2-nitro-1H-imidazol-1-yl)-3-pentanone oxime
CID 73880184
6,6-Difluoro-3,3,9,9-tetramethyl-12-(2-nitro-1H-imidazol-1-yl)-4,8-diazadodecane-2,10-dione dioxime
CID 85074932
3-[[2,2-Difluoro-3-[[2-methyl-5-(2-nitroimidazol-1-yl)-3-oxopentan-2-yl]amino]propyl]amino]-3-methyl-2-oxobutanal
CID 88322615
(NE)-N-[2-[[2,2-difluoro-3-[[(3E)-3-hydroxyimino-2-methylbutan-2-yl]amino]propyl]amino]-2-methyl-5-(2-nitroimidazol-1-yl)pentan-3-ylidene]hydroxylamine
CID 140392506
1-(2-Nitrosoimidazol-1-yl)-3-(2,2,2-trifluoroethylamino)propan-2-one
CID 146647578
1-(2-Nitrosoimidazol-1-yl)-3-(3,3,3-trifluoropropylamino)propan-2-one
CID 146647580

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one?
The IUPAC name of 4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one (CID 54323124) is 4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one.
What is the SMILES notation for 4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one?
The canonical SMILES for 4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one is CC(C)(NCC(F)(F)CN)C(=O)CCn1ccnc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one?
The InChIKey is STANYZGCEONDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N5O3/c1-11(2,17-8-12(13,14)7-15)9(20)3-5-18-6-4-16-10(18)19(21)22/h4,6,17H,3,5,7-8,15H2,1-2H3.
What are the key properties of 4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one?
4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one has a molecular weight of 319.31 g/mol, XLogP of 0.71, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-2,2-difluoropropyl)amino]-4-methyl-1-(2-nitroimidazol-1-yl)pentan-3-one is sourced from PubChem (CID 54323124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).