4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile

C15H11F3N2O — CID 133291798

IUPAC4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCCOc2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C15H11F3N2O/c16-12-3-2-11(8-13(12)17)21-6-5-20-15-4-1-10(9-19)7-14(15)18/h1-4,7-8,20H,5-6H2
InChIKeyBPEHEVGBMXQTHO-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.47
Rot. Bonds5

About 4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile

4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile (PubChem CID 133291798) has the molecular formula C15H11F3N2O and a molecular weight of 292.26 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile
PubChem CID133291798
Molecular FormulaC15H11F3N2O
Molecular Weight292.26 g/mol
Exact Mass292.08
IUPAC Name4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCCOc2ccc(F)c(F)c2)c(F)c1
InChIInChI=1S/C15H11F3N2O/c16-12-3-2-11(8-13(12)17)21-6-5-20-15-4-1-10(9-19)7-14(15)18/h1-4,7-8,20H,5-6H2
InChIKeyBPEHEVGBMXQTHO-UHFFFAOYSA-N
XLogP3.47
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile
CID 61031110
4-[3-(5-chloro-2-fluoroanilino)propoxy]benzonitrile
CID 52702907
3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile
CID 78916050
3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile
CID 43657066
4-[2-(2,4-difluorophenyl)ethylamino]-3-fluorobenzonitrile
CID 133302391
4-[2-(4-fluoroanilino)ethoxy]benzonitrile
CID 134030965
3-fluoro-4-(2-phenylsulfanylethylamino)benzonitrile
CID 54881115
4-(2-anilinoethoxy)benzonitrile
CID 134030846
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
N-[2-(3,4-difluorophenoxy)ethyl]-2,3,5,6-tetrafluoropyridin-4-amine
CID 133372468
3-chloro-N-[2-(3,4-difluorophenoxy)ethyl]aniline
CID 62597196
4-[3-(diethylamino)propylamino]-3-fluorobenzonitrile
CID 43657094

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile (CID 133291798) is 4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile is N#Cc1ccc(NCCOc2ccc(F)c(F)c2)c(F)c1.
What is the InChIKey of 4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile?
The InChIKey is BPEHEVGBMXQTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O/c16-12-3-2-11(8-13(12)17)21-6-5-20-15-4-1-10(9-19)7-14(15)18/h1-4,7-8,20H,5-6H2.
What are the key properties of 4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile?
4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile has a molecular weight of 292.26 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 133291798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).