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

C16H14FN3O3 — CID 133273699

IUPAC4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
SMILESCC(COc1ccc(F)cc1)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14FN3O3/c1-11(10-23-14-5-3-13(17)4-6-14)19-15-7-2-12(9-18)8-16(15)20(21)22/h2-8,11,19H,10H2,1H3
InChIKeyWFIKOFGWCRVSSZ-UHFFFAOYSA-N
MW315.30 g/mol
LogP3.48
Rot. Bonds6

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

4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile (PubChem CID 133273699) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
PubChem CID133273699
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Name4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
SMILESCC(COc1ccc(F)cc1)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14FN3O3/c1-11(10-23-14-5-3-13(17)4-6-14)19-15-7-2-12(9-18)8-16(15)20(21)22/h2-8,11,19H,10H2,1H3
InChIKeyWFIKOFGWCRVSSZ-UHFFFAOYSA-N
XLogP3.48
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.48
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-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
CID 133273717
4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzenesulfonamide
CID 47520078
3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile
CID 133274731
3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
CID 104713416
3-nitro-4-[1-(oxolan-3-yloxy)propan-2-ylamino]benzonitrile
CID 133348419
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
CID 55260770
4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile
CID 18200046
4-fluoro-N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43685298
3-nitro-4-(octan-4-ylamino)benzonitrile
CID 106026522
2-(4-cyano-2-nitroanilino)butyl acetate
CID 18509733
[(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate
CID 70015782

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile (CID 133273699) is 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile is CC(COc1ccc(F)cc1)Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile?
The InChIKey is WFIKOFGWCRVSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3/c1-11(10-23-14-5-3-13(17)4-6-14)19-15-7-2-12(9-18)8-16(15)20(21)22/h2-8,11,19H,10H2,1H3.
What are the key properties of 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile?
4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile has a molecular weight of 315.30 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 133273699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).