4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile

C16H14FN3O3 — CID 18200046

IUPAC4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile
SMILESCOc1ccc(C(C)Nc2ccc(C#N)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C16H14FN3O3/c1-10(12-4-6-16(23-2)13(17)8-12)19-14-5-3-11(9-18)7-15(14)20(21)22/h3-8,10,19H,1-2H3
InChIKeyWTUFZAGTFCLRIV-UHFFFAOYSA-N
MW315.30 g/mol
LogP3.79
Rot. Bonds5

About 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile

4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile (PubChem CID 18200046) has the molecular formula C16H14FN3O3 and a molecular weight of 315.30 g/mol. Its IUPAC name is 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile
PubChem CID18200046
Molecular FormulaC16H14FN3O3
Molecular Weight315.30 g/mol
Exact Mass315.10
IUPAC Name4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile
SMILESCOc1ccc(C(C)Nc2ccc(C#N)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C16H14FN3O3/c1-10(12-4-6-16(23-2)13(17)8-12)19-14-5-3-11(9-18)7-15(14)20(21)22/h3-8,10,19H,1-2H3
InChIKeyWTUFZAGTFCLRIV-UHFFFAOYSA-N
XLogP3.79
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 53.79
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

3-bromo-4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]benzonitrile
CID 43722799
4-[1-(2,4-difluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
CID 133273717
3-nitro-4-[1-[4-(2,2,2-trifluoroethoxy)phenyl]ethylamino]benzonitrile
CID 133274731
3-nitro-4-[[(1R)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
CID 94146975
N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline
CID 84929910
4-[1-(4-fluorophenoxy)propan-2-ylamino]-3-nitrobenzonitrile
CID 133273699
4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
CID 55260770
4-fluoro-N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-nitroaniline
CID 55830532
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
3-fluoro-4-[[(1S)-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethyl]amino]benzonitrile
CID 94824324
ethane;4-[1-(3-fluoro-4-methoxyphenyl)ethyl]benzonitrile
CID 143144080
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9107653

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile?
The IUPAC name of 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile (CID 18200046) is 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile is COc1ccc(C(C)Nc2ccc(C#N)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile?
The InChIKey is WTUFZAGTFCLRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O3/c1-10(12-4-6-16(23-2)13(17)8-12)19-14-5-3-11(9-18)7-15(14)20(21)22/h3-8,10,19H,1-2H3.
What are the key properties of 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile?
4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile has a molecular weight of 315.30 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile is sourced from PubChem (CID 18200046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).