2-fluoro-5-[[3-(3-hydroxypropyl)anilino]methyl]benzonitrile

C17H17FN2O — CID 107936249

IUPAC2-fluoro-5-[[3-(3-hydroxypropyl)anilino]methyl]benzonitrile
SMILESN#Cc1cc(CNc2cccc(CCCO)c2)ccc1F
InChIInChI=1S/C17H17FN2O/c18-17-7-6-14(9-15(17)11-19)12-20-16-5-1-3-13(10-16)4-2-8-21/h1,3,5-7,9-10,20-21H,2,4,8,12H2
InChIKeyXHGYCMCYBFDUJQ-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.23
Rot. Bonds6

About 2-fluoro-5-[[3-(3-hydroxypropyl)anilino]methyl]benzonitrile

2-fluoro-5-[[3-(3-hydroxypropyl)anilino]methyl]benzonitrile (PubChem CID 107936249) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-fluoro-5-[[3-(3-hydroxypropyl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[3-(3-hydroxypropyl)anilino]methyl]benzonitrile
PubChem CID107936249
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC Name2-fluoro-5-[[3-(3-hydroxypropyl)anilino]methyl]benzonitrile
SMILESN#Cc1cc(CNc2cccc(CCCO)c2)ccc1F
InChIInChI=1S/C17H17FN2O/c18-17-7-6-14(9-15(17)11-19)12-20-16-5-1-3-13(10-16)4-2-8-21/h1,3,5-7,9-10,20-21H,2,4,8,12H2
InChIKeyXHGYCMCYBFDUJQ-UHFFFAOYSA-N
XLogP3.23
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-(2-hydroxyethyl)benzonitrile
CID 83390737
2-fluoro-5-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 103860002
3-[3-[(3-chloro-4-methylphenyl)methylamino]phenyl]propan-1-ol
CID 106817071
2-fluoro-5-[(4-fluoro-3-methylphenyl)methylamino]benzonitrile
CID 55057726
2-fluoro-5-[[2-(3-fluorophenyl)ethylamino]methyl]benzonitrile
CID 107880070
5-[(3,4-dimethylphenyl)methylamino]-2-fluorobenzonitrile
CID 55057627
5-[(3-bromo-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 103756678
4-[(3-cyano-4-fluoroanilino)methyl]-2-fluorobenzoic acid
CID 106699964
5-[(4-bromo-3-methylphenyl)methylamino]-2-fluorobenzonitrile
CID 66473027
5-[(3-chloro-4-hydroxyphenyl)methylamino]-2-fluorobenzonitrile
CID 55057823
5-[(3-ethoxyphenyl)methylamino]-2-fluorobenzonitrile
CID 62316098
N-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline
CID 107887554

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[3-(3-hydroxypropyl)anilino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[3-(3-hydroxypropyl)anilino]methyl]benzonitrile (CID 107936249) is 2-fluoro-5-[[3-(3-hydroxypropyl)anilino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[3-(3-hydroxypropyl)anilino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[3-(3-hydroxypropyl)anilino]methyl]benzonitrile is N#Cc1cc(CNc2cccc(CCCO)c2)ccc1F.
What is the InChIKey of 2-fluoro-5-[[3-(3-hydroxypropyl)anilino]methyl]benzonitrile?
The InChIKey is XHGYCMCYBFDUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c18-17-7-6-14(9-15(17)11-19)12-20-16-5-1-3-13(10-16)4-2-8-21/h1,3,5-7,9-10,20-21H,2,4,8,12H2.
What are the key properties of 2-fluoro-5-[[3-(3-hydroxypropyl)anilino]methyl]benzonitrile?
2-fluoro-5-[[3-(3-hydroxypropyl)anilino]methyl]benzonitrile has a molecular weight of 284.33 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[3-(3-hydroxypropyl)anilino]methyl]benzonitrile is sourced from PubChem (CID 107936249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).