2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile

C17H17FN2O — CID 43580160

IUPAC2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile
SMILESCCCOc1ccc(CNc2cccc(F)c2C#N)cc1
InChIInChI=1S/C17H17FN2O/c1-2-10-21-14-8-6-13(7-9-14)12-20-17-5-3-4-16(18)15(17)11-19/h3-9,20H,2,10,12H2,1H3
InChIKeyWEFMZDIIDDBAQH-UHFFFAOYSA-N
MW284.33 g/mol
LogP4.10
Rot. Bonds6

About 2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile

2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile (PubChem CID 43580160) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile
PubChem CID43580160
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile
SMILESCCCOc1ccc(CNc2cccc(F)c2C#N)cc1
InChIInChI=1S/C17H17FN2O/c1-2-10-21-14-8-6-13(7-9-14)12-20-17-5-3-4-16(18)15(17)11-19/h3-9,20H,2,10,12H2,1H3
InChIKeyWEFMZDIIDDBAQH-UHFFFAOYSA-N
XLogP4.10
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-(4-propoxyanilino)benzonitrile
CID 79513492
3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile
CID 78916050
2-fluoro-6-[[2-(propoxymethyl)phenyl]methylamino]benzonitrile
CID 52679192
1-[4-[(2-cyano-3-fluoroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide
CID 31539880
4-[(2-cyano-3-fluoroanilino)methyl]benzamide
CID 43399540
2-fluoro-N-[(3-propoxyphenyl)methyl]aniline
CID 39360348
2-fluoro-6-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylamino]benzonitrile
CID 9024491
2-fluoro-6-[[2-(4-methoxyphenoxy)-4-pyridinyl]methylamino]benzonitrile
CID 60507745
2-fluoro-6-[3-(4-methoxyphenyl)propylamino]benzonitrile
CID 133287453
2-fluoro-6-[(1-propylpyrazol-4-yl)methylamino]benzonitrile
CID 103571361
2-fluoro-6-[(2-fluorophenyl)methylamino]benzonitrile
CID 43399512
3-fluoro-2-methyl-N-[(3-propoxyphenyl)methyl]aniline
CID 63454865

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile (CID 43580160) is 2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile is CCCOc1ccc(CNc2cccc(F)c2C#N)cc1.
What is the InChIKey of 2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile?
The InChIKey is WEFMZDIIDDBAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-2-10-21-14-8-6-13(7-9-14)12-20-17-5-3-4-16(18)15(17)11-19/h3-9,20H,2,10,12H2,1H3.
What are the key properties of 2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile?
2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile has a molecular weight of 284.33 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(4-propoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43580160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).