4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile

C14H19FN2 — CID 55033265

IUPAC4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile
SMILESCCCC(CC)NCc1cc(C#N)ccc1F
InChIInChI=1S/C14H19FN2/c1-3-5-13(4-2)17-10-12-8-11(9-16)6-7-14(12)15/h6-8,13,17H,3-5,10H2,1-2H3
InChIKeyIFGXDEWYZOIWTK-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.37
Rot. Bonds6

About 4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile

4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile (PubChem CID 55033265) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile
PubChem CID55033265
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile
SMILESCCCC(CC)NCc1cc(C#N)ccc1F
InChIInChI=1S/C14H19FN2/c1-3-5-13(4-2)17-10-12-8-11(9-16)6-7-14(12)15/h6-8,13,17H,3-5,10H2,1-2H3
InChIKeyIFGXDEWYZOIWTK-UHFFFAOYSA-N
XLogP3.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,5-difluorophenyl)methyl]hexan-3-amine
CID 62119463
4-fluoro-3-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzonitrile
CID 106159598
4-fluoro-3-[(4-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 83178013
3-[(3,3-dimethylbutan-2-ylamino)methyl]-4-fluorobenzonitrile
CID 115627511
N-[(4-chloro-2-fluorophenyl)methyl]hexan-3-amine
CID 114842256
4-fluoro-3-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]benzonitrile
CID 81348169
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819
4-fluoro-3-[[(1-hydroxy-4,4-dimethylpentan-3-yl)amino]methyl]benzonitrile
CID 103949898
3-methyl-4-[(octan-4-ylamino)methyl]benzonitrile
CID 106024280
2-[(5-cyano-2-fluorophenyl)methylamino]-N-ethylpropanamide
CID 54953624
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile
CID 81384437

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile (CID 55033265) is 4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile is CCCC(CC)NCc1cc(C#N)ccc1F.
What is the InChIKey of 4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile?
The InChIKey is IFGXDEWYZOIWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2/c1-3-5-13(4-2)17-10-12-8-11(9-16)6-7-14(12)15/h6-8,13,17H,3-5,10H2,1-2H3.
What are the key properties of 4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile?
4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile has a molecular weight of 234.32 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(hexan-3-ylamino)methyl]benzonitrile is sourced from PubChem (CID 55033265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).