2-(2-fluoroanilino)heptanenitrile

C13H17FN2 — CID 61005429

IUPAC2-(2-fluoroanilino)heptanenitrile
SMILESCCCCCC(C#N)Nc1ccccc1F
InChIInChI=1S/C13H17FN2/c1-2-3-4-7-11(10-15)16-13-9-6-5-8-12(13)14/h5-6,8-9,11,16H,2-4,7H2,1H3
InChIKeyDBFXFGKRJXCXEF-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.71
Rot. Bonds6

About 2-(2-fluoroanilino)heptanenitrile

2-(2-fluoroanilino)heptanenitrile (PubChem CID 61005429) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(2-fluoroanilino)heptanenitrile.

Molecular Properties

Compound Name2-(2-fluoroanilino)heptanenitrile
PubChem CID61005429
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name2-(2-fluoroanilino)heptanenitrile
SMILESCCCCCC(C#N)Nc1ccccc1F
InChIInChI=1S/C13H17FN2/c1-2-3-4-7-11(10-15)16-13-9-6-5-8-12(13)14/h5-6,8-9,11,16H,2-4,7H2,1H3
InChIKeyDBFXFGKRJXCXEF-UHFFFAOYSA-N
XLogP3.71
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-N-(2-fluorophenyl)nonane-1,2-diamine
CID 65377519
ethyl 2-(2-fluoroanilino)heptanoate
CID 54890514
2-(4-fluoroanilino)hexanenitrile
CID 61352148
2-fluoro-N-(1-phenylpentyl)aniline
CID 43763346
2-(2-fluoroanilino)-N-pentylpropanamide
CID 43113406
1-(2-fluorophenyl)-3-heptan-2-ylthiourea
CID 19650921
2-(2-bromoanilino)-5-methylsulfanylpentanenitrile
CID 103089149
2-(heptan-2-ylamino)benzonitrile
CID 43100327
2-(nonan-2-ylamino)benzonitrile
CID 43129839
2-(3-fluoro-5-methylanilino)hexanenitrile
CID 79055054
3-fluoro-1-N-heptan-2-ylbenzene-1,2-diamine
CID 61464315
2-(benzhydrylamino)hexanenitrile
CID 135055567

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroanilino)heptanenitrile?
The IUPAC name of 2-(2-fluoroanilino)heptanenitrile (CID 61005429) is 2-(2-fluoroanilino)heptanenitrile.
What is the SMILES notation for 2-(2-fluoroanilino)heptanenitrile?
The canonical SMILES for 2-(2-fluoroanilino)heptanenitrile is CCCCCC(C#N)Nc1ccccc1F.
What is the InChIKey of 2-(2-fluoroanilino)heptanenitrile?
The InChIKey is DBFXFGKRJXCXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-2-3-4-7-11(10-15)16-13-9-6-5-8-12(13)14/h5-6,8-9,11,16H,2-4,7H2,1H3.
What are the key properties of 2-(2-fluoroanilino)heptanenitrile?
2-(2-fluoroanilino)heptanenitrile has a molecular weight of 220.29 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroanilino)heptanenitrile is sourced from PubChem (CID 61005429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).