2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile

C17H17FN2O — CID 107880030

IUPAC2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile
SMILESCOc1ccc(CCNCc2ccc(F)c(C#N)c2)cc1
InChIInChI=1S/C17H17FN2O/c1-21-16-5-2-13(3-6-16)8-9-20-12-14-4-7-17(18)15(10-14)11-19/h2-7,10,20H,8-9,12H2,1H3
InChIKeyBAWUBCLNRTZPAO-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.04
Rot. Bonds6

About 2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile

2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile (PubChem CID 107880030) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile
PubChem CID107880030
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile
SMILESCOc1ccc(CCNCc2ccc(F)c(C#N)c2)cc1
InChIInChI=1S/C17H17FN2O/c1-21-16-5-2-13(3-6-16)8-9-20-12-14-4-7-17(18)15(10-14)11-19/h2-7,10,20H,8-9,12H2,1H3
InChIKeyBAWUBCLNRTZPAO-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
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

2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107880070
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493
2-[2-(4-methoxyphenyl)ethylamino]acetonitrile
CID 28574147
2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 107880243
2-fluoro-5-[[(2-methoxy-4-pyridinyl)methylamino]methyl]benzonitrile
CID 107880215
2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 114012155
N-[2-[(3-cyano-4-fluorophenyl)methylamino]ethyl]methanesulfonamide
CID 107880066
(3-cyano-4-fluorophenyl)methyl 5-(4-methoxyphenyl)-3-oxopentanoate
CID 68848247
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
CID 114158527
5-[[2-(azepan-1-yl)ethylamino]methyl]-2-fluorobenzonitrile
CID 107936212

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile (CID 107880030) is 2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile is COc1ccc(CCNCc2ccc(F)c(C#N)c2)cc1.
What is the InChIKey of 2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile?
The InChIKey is BAWUBCLNRTZPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c1-21-16-5-2-13(3-6-16)8-9-20-12-14-4-7-17(18)15(10-14)11-19/h2-7,10,20H,8-9,12H2,1H3.
What are the key properties of 2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile?
2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[2-(4-methoxyphenyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 107880030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).