3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile

C16H21FN2 — CID 28575792

IUPAC3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CNC2CCCCCCC2)c1
InChIInChI=1S/C16H21FN2/c17-16-9-8-13(11-18)10-14(16)12-19-15-6-4-2-1-3-5-7-15/h8-10,15,19H,1-7,12H2
InChIKeyLQUBTQNHFXEPDZ-UHFFFAOYSA-N
MW260.36 g/mol
LogP3.90
Rot. Bonds3

About 3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile

3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile (PubChem CID 28575792) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile
PubChem CID28575792
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CNC2CCCCCCC2)c1
InChIInChI=1S/C16H21FN2/c17-16-9-8-13(11-18)10-14(16)12-19-15-6-4-2-1-3-5-7-15/h8-10,15,19H,1-7,12H2
InChIKeyLQUBTQNHFXEPDZ-UHFFFAOYSA-N
XLogP3.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[[(2-methylcyclohexyl)amino]methyl]benzonitrile
CID 43179956
3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile
CID 81384437
4-[(cyclopentylamino)methyl]-3-methylbenzonitrile
CID 114479554
4-fluoro-3-[[(6-oxopiperidin-3-yl)amino]methyl]benzonitrile
CID 55244902
3-[(2-cyclopentyloxyethylamino)methyl]-4-fluorobenzonitrile
CID 55261259
2-[(cycloheptylamino)methyl]-4-fluorobenzonitrile
CID 107903846
N-[(2-fluorophenyl)methyl]cycloheptanamine
CID 4719917
4-fluoro-3-[[[(3R)-1-(6-methylpyridazin-3-yl)piperidin-3-yl]amino]methyl]benzonitrile
CID 97186348
4-[[(3,3-dimethylcyclohexyl)amino]methyl]-3-fluorobenzonitrile
CID 81422115
N-[(2-fluorophenyl)methyl]cyclopentanamine
CID 1080487
3-[(cyclohexylamino)methyl]-4-fluorobenzoic acid
CID 107452338
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 43438478

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile (CID 28575792) is 3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CNC2CCCCCCC2)c1.
What is the InChIKey of 3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile?
The InChIKey is LQUBTQNHFXEPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2/c17-16-9-8-13(11-18)10-14(16)12-19-15-6-4-2-1-3-5-7-15/h8-10,15,19H,1-7,12H2.
What are the key properties of 3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile?
3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile has a molecular weight of 260.36 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclooctylamino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 28575792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).