2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile

C14H19FN2 — CID 114012120

IUPAC2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
SMILESCCCCC(C)NCc1ccc(F)c(C#N)c1
InChIInChI=1S/C14H19FN2/c1-3-4-5-11(2)17-10-12-6-7-14(15)13(8-12)9-16/h6-8,11,17H,3-5,10H2,1-2H3
InChIKeyFSJAWOLLPVHZKE-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.37
Rot. Bonds6

About 2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile

2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile (PubChem CID 114012120) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
PubChem CID114012120
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile
SMILESCCCCC(C)NCc1ccc(F)c(C#N)c1
InChIInChI=1S/C14H19FN2/c1-3-4-5-11(2)17-10-12-6-7-14(15)13(8-12)9-16/h6-8,11,17H,3-5,10H2,1-2H3
InChIKeyFSJAWOLLPVHZKE-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

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2-fluoro-5-(hexan-2-ylamino)benzonitrile
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2-fluoro-5-[[[(1S)-1-(4-methylphenyl)ethyl]amino]methyl]benzonitrile
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3-fluoro-4-[(hexan-2-ylamino)methyl]benzonitrile
CID 62199121
2-fluoro-4-[(heptan-2-ylamino)methyl]phenol
CID 103784673
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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile (CID 114012120) is 2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile is CCCCC(C)NCc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile?
The InChIKey is FSJAWOLLPVHZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2/c1-3-4-5-11(2)17-10-12-6-7-14(15)13(8-12)9-16/h6-8,11,17H,3-5,10H2,1-2H3.
What are the key properties of 2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile?
2-fluoro-5-[(hexan-2-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 2-fluoro-5-[(hexan-2-ylamino)methyl]benzonitrile is sourced from PubChem (CID 114012120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).