4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile

C15H20FN3O — CID 64765966

IUPAC4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1CN1CCCN(CCO)CC1
InChIInChI=1S/C15H20FN3O/c16-15-3-2-13(11-17)14(10-15)12-19-5-1-4-18(6-7-19)8-9-20/h2-3,10,20H,1,4-9,12H2
InChIKeyRVYREBJJAWPRCZ-UHFFFAOYSA-N
MW277.34 g/mol
LogP1.20
Rot. Bonds4

About 4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile

4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 64765966) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is 4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID64765966
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(F)cc1CN1CCCN(CCO)CC1
InChIInChI=1S/C15H20FN3O/c16-15-3-2-13(11-17)14(10-15)12-19-5-1-4-18(6-7-19)8-9-20/h2-3,10,20H,1,4-9,12H2
InChIKeyRVYREBJJAWPRCZ-UHFFFAOYSA-N
XLogP1.20
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]piperazin-1-yl]methyl]-4-fluorobenzonitrile
CID 75426436
2-[(4-cyclopropylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760705
4-fluoro-2-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
CID 107906014
4-fluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzonitrile
CID 80702243
2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]ethanol
CID 2057631
2-[(4-butan-2-ylpiperazin-1-yl)methyl]-4-fluorobenzonitrile
CID 107902824
4-fluoro-2-[(3-hydroxy-3-methylpiperidin-1-yl)methyl]benzonitrile
CID 115873563
ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 103760545
2-[(4-tert-butylazepan-1-yl)methyl]-4-fluorobenzonitrile
CID 107902863
1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994118
2-[4-[(3,5-difluorophenyl)methyl]-1,4-diazepan-1-yl]ethanol
CID 105407826
4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol
CID 102417416

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 64765966) is 4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(F)cc1CN1CCCN(CCO)CC1.
What is the InChIKey of 4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is RVYREBJJAWPRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O/c16-15-3-2-13(11-17)14(10-15)12-19-5-1-4-18(6-7-19)8-9-20/h2-3,10,20H,1,4-9,12H2.
What are the key properties of 4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 277.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 64765966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).