3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile

C16H15FN2O — CID 43657066

IUPAC3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile
SMILESCOc1ccc(CCNc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C16H15FN2O/c1-20-14-5-2-12(3-6-14)8-9-19-16-7-4-13(11-18)10-15(16)17/h2-7,10,19H,8-9H2,1H3
InChIKeyYRFDABDTPKNKBF-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.36
Rot. Bonds5

About 3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile

3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile (PubChem CID 43657066) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile
PubChem CID43657066
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile
SMILESCOc1ccc(CCNc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C16H15FN2O/c1-20-14-5-2-12(3-6-14)8-9-19-16-7-4-13(11-18)10-15(16)17/h2-7,10,19H,8-9H2,1H3
InChIKeyYRFDABDTPKNKBF-UHFFFAOYSA-N
XLogP3.36
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-methoxy-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 82538755
N-[4-[2-(4-cyano-2-fluoroanilino)ethyl]phenyl]acetamide
CID 133287896
3-fluoro-4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]benzonitrile
CID 78916072
4-[2-(2,4-difluorophenyl)ethylamino]-3-fluorobenzonitrile
CID 133302391
3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile
CID 78916050
3-fluoro-4-[(4-methoxy-6-methyl-2-pyridinyl)methylamino]benzonitrile
CID 82893305
2-chloro-6-[2-(4-methoxyphenyl)ethylamino]pyridine-4-carbonitrile
CID 83074583
4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile
CID 133291798
4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile
CID 61031110
3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 28575352
3-fluoro-4-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 56787997
2,3-difluoro-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 65446531

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile?
The IUPAC name of 3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile (CID 43657066) is 3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile is COc1ccc(CCNc2ccc(C#N)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile?
The InChIKey is YRFDABDTPKNKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-20-14-5-2-12(3-6-14)8-9-19-16-7-4-13(11-18)10-15(16)17/h2-7,10,19H,8-9H2,1H3.
What are the key properties of 3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile?
3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 43657066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).