2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile

C14H18FN3 — CID 97120520

IUPAC2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile
SMILESCN(C)[C@H](CNc1ccc(F)cc1C#N)C1CC1
InChIInChI=1S/C14H18FN3/c1-18(2)14(10-3-4-10)9-17-13-6-5-12(15)7-11(13)8-16/h5-7,10,14,17H,3-4,9H2,1-2H3/t14-/m1/s1
InChIKeyLYNIXUWMFVHHTK-CQSZACIVSA-N
MW247.32 g/mol
LogP2.45
Rot. Bonds5

About 2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile

2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile (PubChem CID 97120520) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile
PubChem CID97120520
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC Name2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile
SMILESCN(C)[C@H](CNc1ccc(F)cc1C#N)C1CC1
InChIInChI=1S/C14H18FN3/c1-18(2)14(10-3-4-10)9-17-13-6-5-12(15)7-11(13)8-16/h5-7,10,14,17H,3-4,9H2,1-2H3/t14-/m1/s1
InChIKeyLYNIXUWMFVHHTK-CQSZACIVSA-N
XLogP2.45
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-(2-methylpentylamino)benzonitrile
CID 82014031
2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile
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CID 115764275
2-(1-cyclohexylpropylamino)-5-fluorobenzonitrile
CID 55234496
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438
2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile
CID 114132699
5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile
CID 75523663
2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]-5-fluorobenzonitrile
CID 63673786
5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
CID 63673791
5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile
CID 114890736
5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile
CID 103768392
2-(2-cyclopentyloxyethylamino)-5-fluorobenzonitrile
CID 63828077

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile?
The IUPAC name of 2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile (CID 97120520) is 2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile is CN(C)[C@H](CNc1ccc(F)cc1C#N)C1CC1.
What is the InChIKey of 2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile?
The InChIKey is LYNIXUWMFVHHTK-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18FN3/c1-18(2)14(10-3-4-10)9-17-13-6-5-12(15)7-11(13)8-16/h5-7,10,14,17H,3-4,9H2,1-2H3/t14-/m1/s1.
What are the key properties of 2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile?
2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile has a molecular weight of 247.32 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile is sourced from PubChem (CID 97120520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).