3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile

C17H17FN2O — CID 78916050

IUPAC3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile
SMILESCCCOc1ccc(CNc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C17H17FN2O/c1-2-9-21-15-6-3-13(4-7-15)12-20-17-8-5-14(11-19)10-16(17)18/h3-8,10,20H,2,9,12H2,1H3
InChIKeyDJCOXFATPKMOJE-UHFFFAOYSA-N
MW284.33 g/mol
LogP4.10
Rot. Bonds6

About 3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile

3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile (PubChem CID 78916050) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile
PubChem CID78916050
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile
SMILESCCCOc1ccc(CNc2ccc(C#N)cc2F)cc1
InChIInChI=1S/C17H17FN2O/c1-2-9-21-15-6-3-13(4-7-15)12-20-17-8-5-14(11-19)10-16(17)18/h3-8,10,20H,2,9,12H2,1H3
InChIKeyDJCOXFATPKMOJE-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-propoxyphenyl)methylamino]benzonitrile
CID 43580160
4-acetyl-3-[(4-propoxyphenyl)methylamino]benzonitrile
CID 133456344
N-[4-[(4-cyano-2-fluoroanilino)methyl]phenyl]acetamide
CID 78916095
4-[2-(4-aminophenoxy)ethylamino]-3-fluorobenzonitrile
CID 61031110
4-[2-(3,4-difluorophenoxy)ethylamino]-3-fluorobenzonitrile
CID 133291798
3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile
CID 63444091
3-fluoro-4-[2-(4-methoxyphenyl)ethylamino]benzonitrile
CID 43657066
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
CID 78916209
4-[(3-amino-5-propoxyanilino)methyl]benzonitrile
CID 80739311
3-fluoro-4-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]benzonitrile
CID 146650827
4-fluoro-N-[(4-propoxyphenyl)methyl]aniline
CID 40650179
4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile
CID 81333601

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile?
The IUPAC name of 3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile (CID 78916050) is 3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile is CCCOc1ccc(CNc2ccc(C#N)cc2F)cc1.
What is the InChIKey of 3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile?
The InChIKey is DJCOXFATPKMOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-2-9-21-15-6-3-13(4-7-15)12-20-17-8-5-14(11-19)10-16(17)18/h3-8,10,20H,2,9,12H2,1H3.
What are the key properties of 3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile?
3-fluoro-4-[(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 3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 78916050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).