2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile

C14H15FN2 — CID 114158527

IUPAC2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
SMILESC#CCCCCNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C14H15FN2/c1-2-3-4-5-8-17-11-12-6-7-14(15)13(9-12)10-16/h1,6-7,9,17H,3-5,8,11H2
InChIKeyQMGRCOCLLDEGTH-UHFFFAOYSA-N
MW230.29 g/mol
LogP2.59
Rot. Bonds6

About 2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile

2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile (PubChem CID 114158527) has the molecular formula C14H15FN2 and a molecular weight of 230.29 g/mol. Its IUPAC name is 2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
PubChem CID114158527
Molecular FormulaC14H15FN2
Molecular Weight230.29 g/mol
Exact Mass230.12
IUPAC Name2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile
SMILESC#CCCCCNCc1ccc(F)c(C#N)c1
InChIInChI=1S/C14H15FN2/c1-2-3-4-5-8-17-11-12-6-7-14(15)13(9-12)10-16/h1,6-7,9,17H,3-5,8,11H2
InChIKeyQMGRCOCLLDEGTH-UHFFFAOYSA-N
XLogP2.59
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-difluorophenyl)methyl]hex-5-yn-1-amine
CID 115694198
2-fluoro-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 114012155
2-fluoro-5-[(2-prop-2-ynylsulfanylethylamino)methyl]benzonitrile
CID 106426448
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]hex-5-yn-1-amine
CID 103851985
2-fluoro-5-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 107880243
4-[(3-cyano-4-fluorophenyl)methylamino]butanoic acid
CID 107882873
5-[(3-cyclopropylpropylamino)methyl]-2-fluorobenzonitrile
CID 114012165
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493
5-[(3,3-dimethylbutylamino)methyl]-2-fluorobenzonitrile
CID 107880474
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
5-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107880286
N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pent-4-yn-1-amine
CID 113338465

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile (CID 114158527) is 2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile is C#CCCCCNCc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile?
The InChIKey is QMGRCOCLLDEGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2/c1-2-3-4-5-8-17-11-12-6-7-14(15)13(9-12)10-16/h1,6-7,9,17H,3-5,8,11H2.
What are the key properties of 2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile?
2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile has a molecular weight of 230.29 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(hex-5-ynylamino)methyl]benzonitrile is sourced from PubChem (CID 114158527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).