3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile

C11H11BrFN3O2 — CID 116736702

IUPAC3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile
SMILESCCN(CCC#N)c1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrFN3O2/c1-2-15(5-3-4-14)10-6-8(12)9(13)7-11(10)16(17)18/h6-7H,2-3,5H2,1H3
InChIKeyABNIQTPDWJELGP-UHFFFAOYSA-N
MW316.13 g/mol
LogP3.24
Rot. Bonds5

About 3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile

3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile (PubChem CID 116736702) has the molecular formula C11H11BrFN3O2 and a molecular weight of 316.13 g/mol. Its IUPAC name is 3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile.

Molecular Properties

Compound Name3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile
PubChem CID116736702
Molecular FormulaC11H11BrFN3O2
Molecular Weight316.13 g/mol
Exact Mass315.00
IUPAC Name3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile
SMILESCCN(CCC#N)c1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11BrFN3O2/c1-2-15(5-3-4-14)10-6-8(12)9(13)7-11(10)16(17)18/h6-7H,2-3,5H2,1H3
InChIKeyABNIQTPDWJELGP-UHFFFAOYSA-N
XLogP3.24
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-(2-bromo-N-ethyl-5-methyl-4-nitroanilino)propanenitrile
CID 114048051
3-(4-bromo-N-ethyl-5-fluoro-2-nitroanilino)propanoic acid
CID 66111819
2-(4-bromo-5-fluoro-2-nitro-N-propylanilino)acetic acid
CID 66111628
3-[3-(chloromethyl)-N-ethyl-4-nitroanilino]propanenitrile
CID 114057853
3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile
CID 115506795
3-[4-fluoro-N-(2-methylpropyl)-2-nitroanilino]propanenitrile
CID 54941341
N-(2-cyanoethyl)-N-ethyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82839672
4-(5-bromo-4-fluoro-N-methyl-2-nitroanilino)butan-2-ol
CID 116739667
N-(2-cyanoethyl)-3-fluoro-N-methyl-4-nitrobenzamide
CID 62680558
3-[4-[5-(diethylamino)-4-fluoro-2-nitrophenyl]piperazin-1-yl]propanenitrile
CID 2899475
4-bromo-N-ethyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641602
N'-(2-bromo-4-nitrophenyl)-N'-ethylethane-1,2-diamine
CID 114900661

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile?
The IUPAC name of 3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile (CID 116736702) is 3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile.
What is the SMILES notation for 3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile?
The canonical SMILES for 3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile is CCN(CCC#N)c1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile?
The InChIKey is ABNIQTPDWJELGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O2/c1-2-15(5-3-4-14)10-6-8(12)9(13)7-11(10)16(17)18/h6-7H,2-3,5H2,1H3.
What are the key properties of 3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile?
3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile has a molecular weight of 316.13 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-N-ethyl-4-fluoro-2-nitroanilino)propanenitrile is sourced from PubChem (CID 116736702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).