4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile

C16H13F2N3O3 — CID 133273717

IUPAC4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
SMILESCC(COc1ccc(F)cc1F)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13F2N3O3/c1-10(9-24-16-5-3-12(17)7-13(16)18)20-14-4-2-11(8-19)6-15(14)21(22)23/h2-7,10,20H,9H2,1H3
InChIKeyIYCHPISMGIKPMC-UHFFFAOYSA-N
MW333.29 g/mol
LogP3.62
Rot. Bonds6

About 4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile

4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile (PubChem CID 133273717) has the molecular formula C16H13F2N3O3 and a molecular weight of 333.29 g/mol. Its IUPAC name is 4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
PubChem CID133273717
Molecular FormulaC16H13F2N3O3
Molecular Weight333.29 g/mol
Exact Mass333.09
IUPAC Name4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
SMILESCC(COc1ccc(F)cc1F)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13F2N3O3/c1-10(9-24-16-5-3-12(17)7-13(16)18)20-14-4-2-11(8-19)6-15(14)21(22)23/h2-7,10,20H,9H2,1H3
InChIKeyIYCHPISMGIKPMC-UHFFFAOYSA-N
XLogP3.62
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
CID 133273699
4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile
CID 18200046
4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
CID 55260770
3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
CID 104713416
3-fluoro-4-[(5-fluoro-2-nitrophenyl)methoxy]benzonitrile
CID 103792151
3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile
CID 133348419
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide
CID 47520078
2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile
CID 133274731
2-(4-cyano-2-nitroanilino)butyl acetate
CID 18509733

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile (CID 133273717) is 4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile is CC(COc1ccc(F)cc1F)Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile?
The InChIKey is IYCHPISMGIKPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N3O3/c1-10(9-24-16-5-3-12(17)7-13(16)18)20-14-4-2-11(8-19)6-15(14)21(22)23/h2-7,10,20H,9H2,1H3.
What are the key properties of 4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile?
4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile has a molecular weight of 333.29 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 133273717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).