4-(1-cyclobutylethylamino)-3-fluorobenzonitrile

C13H15FN2 — CID 115766674

IUPAC4-(1-cyclobutylethylamino)-3-fluorobenzonitrile
SMILESCC(Nc1ccc(C#N)cc1F)C1CCC1
InChIInChI=1S/C13H15FN2/c1-9(11-3-2-4-11)16-13-6-5-10(8-15)7-12(13)14/h5-7,9,11,16H,2-4H2,1H3
InChIKeyKBNCOWZAAVSZBR-UHFFFAOYSA-N
MW218.28 g/mol
LogP3.30
Rot. Bonds3

About 4-(1-cyclobutylethylamino)-3-fluorobenzonitrile

4-(1-cyclobutylethylamino)-3-fluorobenzonitrile (PubChem CID 115766674) has the molecular formula C13H15FN2 and a molecular weight of 218.28 g/mol. Its IUPAC name is 4-(1-cyclobutylethylamino)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(1-cyclobutylethylamino)-3-fluorobenzonitrile
PubChem CID115766674
Molecular FormulaC13H15FN2
Molecular Weight218.28 g/mol
Exact Mass218.12
IUPAC Name4-(1-cyclobutylethylamino)-3-fluorobenzonitrile
SMILESCC(Nc1ccc(C#N)cc1F)C1CCC1
InChIInChI=1S/C13H15FN2/c1-9(11-3-2-4-11)16-13-6-5-10(8-15)7-12(13)14/h5-7,9,11,16H,2-4H2,1H3
InChIKeyKBNCOWZAAVSZBR-UHFFFAOYSA-N
XLogP3.30
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-(propan-2-ylamino)benzonitrile
CID 43656980
3-(1-cyclopropylethylamino)-5-fluoro-4-methylbenzonitrile
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3-[[[(1R)-1-cyclohexylethyl]amino]methyl]-4-fluorobenzonitrile
CID 81384437
2-(4-cyano-2-fluoroanilino)propanoic acid
CID 43656940
4-[(3-cyclopropylcyclohexyl)amino]-3-fluorobenzonitrile
CID 79033558
2-(4-cyano-2-fluoroanilino)propanamide
CID 43657192
1-(4-cyano-2-fluorophenyl)-3-cyclobutylurea
CID 113268765
3-fluoro-4-(methylamino)benzonitrile
CID 21029569
4-chloro-2-(1-cyclopentylethylamino)benzonitrile
CID 62632984
3-fluoro-4-[(2-methylcyclopentyl)methylamino]benzonitrile
CID 107418639
3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile
CID 55182013
4-[1-(2-aminophenyl)ethylamino]-3-fluorobenzonitrile
CID 60871577

Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclobutylethylamino)-3-fluorobenzonitrile?
The IUPAC name of 4-(1-cyclobutylethylamino)-3-fluorobenzonitrile (CID 115766674) is 4-(1-cyclobutylethylamino)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(1-cyclobutylethylamino)-3-fluorobenzonitrile?
The canonical SMILES for 4-(1-cyclobutylethylamino)-3-fluorobenzonitrile is CC(Nc1ccc(C#N)cc1F)C1CCC1.
What is the InChIKey of 4-(1-cyclobutylethylamino)-3-fluorobenzonitrile?
The InChIKey is KBNCOWZAAVSZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2/c1-9(11-3-2-4-11)16-13-6-5-10(8-15)7-12(13)14/h5-7,9,11,16H,2-4H2,1H3.
What are the key properties of 4-(1-cyclobutylethylamino)-3-fluorobenzonitrile?
4-(1-cyclobutylethylamino)-3-fluorobenzonitrile has a molecular weight of 218.28 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclobutylethylamino)-3-fluorobenzonitrile is sourced from PubChem (CID 115766674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).