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

C12H11FN2 — CID 106230801

IUPAC2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile
SMILESC#CC(CC)Nc1ccc(C#N)c(F)c1
InChIInChI=1S/C12H11FN2/c1-3-10(4-2)15-11-6-5-9(8-14)12(13)7-11/h1,5-7,10,15H,4H2,2H3
InChIKeyUOWZPLWOHSEGQU-UHFFFAOYSA-N
MW202.23 g/mol
LogP2.52
Rot. Bonds3

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

2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile (PubChem CID 106230801) has the molecular formula C12H11FN2 and a molecular weight of 202.23 g/mol. Its IUPAC name is 2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile
PubChem CID106230801
Molecular FormulaC12H11FN2
Molecular Weight202.23 g/mol
Exact Mass202.09
IUPAC Name2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile
SMILESC#CC(CC)Nc1ccc(C#N)c(F)c1
InChIInChI=1S/C12H11FN2/c1-3-10(4-2)15-11-6-5-9(8-14)12(13)7-11/h1,5-7,10,15H,4H2,2H3
InChIKeyUOWZPLWOHSEGQU-UHFFFAOYSA-N
XLogP2.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile
CID 106230857
4-(butan-2-ylamino)-2-fluorobenzonitrile
CID 115366955
2-fluoro-4-(octan-4-ylamino)benzonitrile
CID 106024605
2-fluoro-4-(propylamino)benzonitrile
CID 115366947
4-(pent-1-yn-3-ylamino)pyridine-2-carbonitrile
CID 106230805
2-(4-fluoro-3-methylanilino)butanenitrile
CID 62811200
4-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-2-fluorobenzonitrile
CID 115367304
N-(4-cyano-3-fluorophenyl)propanamide
CID 130705875
4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline
CID 113482494
N-pent-1-yn-3-ylaniline
CID 91154243
2-fluoro-4-(3-hydroxybutylamino)benzonitrile
CID 115367592
2-fluoro-4-(1-pyridin-2-ylethylamino)benzonitrile
CID 113295538

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile?
The IUPAC name of 2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile (CID 106230801) is 2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile?
The canonical SMILES for 2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile is C#CC(CC)Nc1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile?
The InChIKey is UOWZPLWOHSEGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2/c1-3-10(4-2)15-11-6-5-9(8-14)12(13)7-11/h1,5-7,10,15H,4H2,2H3.
What are the key properties of 2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile?
2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile has a molecular weight of 202.23 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile is sourced from PubChem (CID 106230801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).