2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile

C13H13FN2 — CID 106230857

IUPAC2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile
SMILESC#CC(CCC)Nc1ccc(C#N)c(F)c1
InChIInChI=1S/C13H13FN2/c1-3-5-11(4-2)16-12-7-6-10(9-15)13(14)8-12/h2,6-8,11,16H,3,5H2,1H3
InChIKeyNYCLQTRXTOZQKP-UHFFFAOYSA-N
MW216.26 g/mol
LogP2.91
Rot. Bonds4

About 2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile

2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile (PubChem CID 106230857) has the molecular formula C13H13FN2 and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile
PubChem CID106230857
Molecular FormulaC13H13FN2
Molecular Weight216.26 g/mol
Exact Mass216.11
IUPAC Name2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile
SMILESC#CC(CCC)Nc1ccc(C#N)c(F)c1
InChIInChI=1S/C13H13FN2/c1-3-5-11(4-2)16-12-7-6-10(9-15)13(14)8-12/h2,6-8,11,16H,3,5H2,1H3
InChIKeyNYCLQTRXTOZQKP-UHFFFAOYSA-N
XLogP2.91
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile
CID 106230801
2-fluoro-4-(octan-4-ylamino)benzonitrile
CID 106024605
4-(butan-2-ylamino)-2-fluorobenzonitrile
CID 115366955
2-fluoro-4-(propylamino)benzonitrile
CID 115366947
2-(4-bromo-3-fluoroanilino)pentanenitrile
CID 175278343
2-fluoro-5-(pentan-2-ylamino)benzonitrile
CID 62317133
2-fluoro-4-(3-hydroxybutylamino)benzonitrile
CID 115367592
4-(hex-1-yn-3-ylamino)-2-(trifluoromethyl)benzoic acid
CID 106232974
2-fluoro-5-(undecan-6-ylamino)benzonitrile
CID 63477977
4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile
CID 115367304
N-(4-cyano-3-fluorophenyl)propanamide
CID 130705875
2-fluoro-5-(hexan-2-ylamino)benzonitrile
CID 62317512

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile?
The IUPAC name of 2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile (CID 106230857) is 2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile?
The canonical SMILES for 2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile is C#CC(CCC)Nc1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile?
The InChIKey is NYCLQTRXTOZQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2/c1-3-5-11(4-2)16-12-7-6-10(9-15)13(14)8-12/h2,6-8,11,16H,3,5H2,1H3.
What are the key properties of 2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile?
2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile has a molecular weight of 216.26 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile is sourced from PubChem (CID 106230857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).