3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile

C16H21FN2 — CID 103912239

IUPAC3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile
SMILESCCC1CCCN(Cc2cccc(C#N)c2F)CC1
InChIInChI=1S/C16H21FN2/c1-2-13-5-4-9-19(10-8-13)12-15-7-3-6-14(11-18)16(15)17/h3,6-7,13H,2,4-5,8-10,12H2,1H3
InChIKeyXHRMSFMQUBZJLL-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.71
Rot. Bonds3

About 3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile

3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile (PubChem CID 103912239) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile
PubChem CID103912239
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile
SMILESCCC1CCCN(Cc2cccc(C#N)c2F)CC1
InChIInChI=1S/C16H21FN2/c1-2-13-5-4-9-19(10-8-13)12-15-7-3-6-14(11-18)16(15)17/h3,6-7,13H,2,4-5,8-10,12H2,1H3
InChIKeyXHRMSFMQUBZJLL-UHFFFAOYSA-N
XLogP3.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[3-(ethylaminomethyl)piperidin-1-yl]methyl]-2-fluorobenzonitrile
CID 107119960
2-fluoro-3-[(3-methoxypiperidin-1-yl)methyl]benzonitrile
CID 103912132
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 103912370
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 103912126
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-fluorobenzonitrile
CID 103912005
3-[(3-ethyl-4-methylpiperazin-1-yl)methyl]-2-fluorobenzonitrile
CID 107114952
2-[1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 107118829
2-fluoro-3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzonitrile
CID 103886041
2-fluoro-3-[[(1-propylpiperidin-4-yl)amino]methyl]benzonitrile
CID 107114501
2-fluoro-3-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 107119035
2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311278
3-[(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)methyl]-2-fluorobenzonitrile
CID 103912390

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile (CID 103912239) is 3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile is CCC1CCCN(Cc2cccc(C#N)c2F)CC1.
What is the InChIKey of 3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile?
The InChIKey is XHRMSFMQUBZJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2/c1-2-13-5-4-9-19(10-8-13)12-15-7-3-6-14(11-18)16(15)17/h3,6-7,13H,2,4-5,8-10,12H2,1H3.
What are the key properties of 3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile?
3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile has a molecular weight of 260.36 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylazepan-1-yl)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103912239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).