2-fluoro-4-(propylamino)benzonitrile

C10H11FN2 — CID 115366947

IUPAC2-fluoro-4-(propylamino)benzonitrile
SMILESCCCNc1ccc(C#N)c(F)c1
InChIInChI=1S/C10H11FN2/c1-2-5-13-9-4-3-8(7-12)10(11)6-9/h3-4,6,13H,2,5H2,1H3
InChIKeyTUTJQQHQPRASOL-UHFFFAOYSA-N
MW178.21 g/mol
LogP2.52
Rot. Bonds3

About 2-fluoro-4-(propylamino)benzonitrile

2-fluoro-4-(propylamino)benzonitrile (PubChem CID 115366947) has the molecular formula C10H11FN2 and a molecular weight of 178.21 g/mol. Its IUPAC name is 2-fluoro-4-(propylamino)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(propylamino)benzonitrile
PubChem CID115366947
Molecular FormulaC10H11FN2
Molecular Weight178.21 g/mol
Exact Mass178.09
IUPAC Name2-fluoro-4-(propylamino)benzonitrile
SMILESCCCNc1ccc(C#N)c(F)c1
InChIInChI=1S/C10H11FN2/c1-2-5-13-9-4-3-8(7-12)10(11)6-9/h3-4,6,13H,2,5H2,1H3
InChIKeyTUTJQQHQPRASOL-UHFFFAOYSA-N
XLogP2.52
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile
CID 113295496
2-fluoro-4-(3-hydroxybutylamino)benzonitrile
CID 115367592
2-fluoro-4-(3-methylbut-2-enylamino)benzonitrile
CID 106188986
2-(4-cyano-3-fluoroanilino)acetic acid
CID 127019892
4-(butan-2-ylamino)-2-fluorobenzonitrile
CID 115366955
4-(3,4-dimethylanilino)-2-fluorobenzonitrile
CID 113295516
N-butan-2-yl-3-(4-cyano-3-fluoroanilino)propanamide
CID 115367391
N-(4-cyano-3-fluorophenyl)propanamide
CID 130705875
2-fluoro-4-(hex-1-yn-3-ylamino)benzonitrile
CID 106230857
2-fluoro-4-(octan-4-ylamino)benzonitrile
CID 106024605
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
4-[(3-ethylthiophen-2-yl)methylamino]-2-fluorobenzonitrile
CID 115367671

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(propylamino)benzonitrile?
The IUPAC name of 2-fluoro-4-(propylamino)benzonitrile (CID 115366947) is 2-fluoro-4-(propylamino)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(propylamino)benzonitrile?
The canonical SMILES for 2-fluoro-4-(propylamino)benzonitrile is CCCNc1ccc(C#N)c(F)c1.
What is the InChIKey of 2-fluoro-4-(propylamino)benzonitrile?
The InChIKey is TUTJQQHQPRASOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2/c1-2-5-13-9-4-3-8(7-12)10(11)6-9/h3-4,6,13H,2,5H2,1H3.
What are the key properties of 2-fluoro-4-(propylamino)benzonitrile?
2-fluoro-4-(propylamino)benzonitrile has a molecular weight of 178.21 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-(propylamino)benzonitrile is sourced from PubChem (CID 115366947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).