4-(azepan-1-ylmethyl)-3-fluorobenzonitrile

C14H17FN2 — CID 24711476

IUPAC4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(CN2CCCCCC2)c(F)c1
InChIInChI=1S/C14H17FN2/c15-14-9-12(10-16)5-6-13(14)11-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,11H2
InChIKeyGFDITDOBIWKGKN-UHFFFAOYSA-N
MW232.30 g/mol
LogP3.07
Rot. Bonds2

About 4-(azepan-1-ylmethyl)-3-fluorobenzonitrile

4-(azepan-1-ylmethyl)-3-fluorobenzonitrile (PubChem CID 24711476) has the molecular formula C14H17FN2 and a molecular weight of 232.30 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
PubChem CID24711476
Molecular FormulaC14H17FN2
Molecular Weight232.30 g/mol
Exact Mass232.14
IUPAC Name4-(azepan-1-ylmethyl)-3-fluorobenzonitrile
SMILESN#Cc1ccc(CN2CCCCCC2)c(F)c1
InChIInChI=1S/C14H17FN2/c15-14-9-12(10-16)5-6-13(14)11-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,11H2
InChIKeyGFDITDOBIWKGKN-UHFFFAOYSA-N
XLogP3.07
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[4-(cyanomethyl)piperazin-1-yl]methyl]-3-fluorobenzonitrile
CID 63336896
2-[4-[(4-cyano-2-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62823448
3-methyl-4-(piperidin-1-ylmethyl)benzonitrile
CID 114480957
4-[(4-acetylpiperazin-1-yl)methyl]-3-fluorobenzonitrile
CID 24698831
3-fluoro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 24702058
N-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-4-yl]cyclobutanecarboxamide
CID 163357727
1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111768236
3-fluoro-4-[[2-(piperidine-1-carbonyl)morpholin-4-yl]methyl]benzonitrile
CID 146078095
3-fluoro-4-[(2-oxopyrrolidin-1-yl)methyl]benzonitrile
CID 24702661
2-[4-[(4-cyano-2-fluorophenyl)methyl]piperazin-1-yl]propanoic acid
CID 62312459
2-[1-[(4-cyano-2-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 56813394
3-fluoro-4-[[4-[(3S)-3-methylpiperidine-1-carbonyl]piperidin-1-yl]methyl]benzonitrile
CID 94064168

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-3-fluorobenzonitrile?
The IUPAC name of 4-(azepan-1-ylmethyl)-3-fluorobenzonitrile (CID 24711476) is 4-(azepan-1-ylmethyl)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-3-fluorobenzonitrile?
The canonical SMILES for 4-(azepan-1-ylmethyl)-3-fluorobenzonitrile is N#Cc1ccc(CN2CCCCCC2)c(F)c1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-3-fluorobenzonitrile?
The InChIKey is GFDITDOBIWKGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2/c15-14-9-12(10-16)5-6-13(14)11-17-7-3-1-2-4-8-17/h5-6,9H,1-4,7-8,11H2.
What are the key properties of 4-(azepan-1-ylmethyl)-3-fluorobenzonitrile?
4-(azepan-1-ylmethyl)-3-fluorobenzonitrile has a molecular weight of 232.30 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-3-fluorobenzonitrile is sourced from PubChem (CID 24711476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).