2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile

C13H17FN2 — CID 79512921

IUPAC2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile
SMILESCCC(C)N(CC)c1cccc(F)c1C#N
InChIInChI=1S/C13H17FN2/c1-4-10(3)16(5-2)13-8-6-7-12(14)11(13)9-15/h6-8,10H,4-5H2,1-3H3
InChIKeyCKSAFGMFUWHGOR-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.32
Rot. Bonds4

About 2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile

2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile (PubChem CID 79512921) has the molecular formula C13H17FN2 and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile
PubChem CID79512921
Molecular FormulaC13H17FN2
Molecular Weight220.29 g/mol
Exact Mass220.14
IUPAC Name2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile
SMILESCCC(C)N(CC)c1cccc(F)c1C#N
InChIInChI=1S/C13H17FN2/c1-4-10(3)16(5-2)13-8-6-7-12(14)11(13)9-15/h6-8,10H,4-5H2,1-3H3
InChIKeyCKSAFGMFUWHGOR-UHFFFAOYSA-N
XLogP3.32
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(dimethylamino)propan-2-yl-ethylamino]-6-fluorobenzonitrile
CID 103188867
2-fluoro-6-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile
CID 79513656
2-fluoro-6-[1-hydroxypropan-2-yl(methyl)amino]benzonitrile
CID 115765243
2-fluoro-6-[methyl(4-methylpentan-2-yl)amino]benzonitrile
CID 78958831
1-[2-[butan-2-yl(ethyl)amino]-6-fluorophenyl]ethanol
CID 43506187
2-(N-ethyl-4-fluoroanilino)-6-fluorobenzonitrile
CID 79513025
N-butan-2-yl-N-ethyl-3-fluoro-2-nitroaniline
CID 62663637
2-(2-aminopropyl)-N-butan-2-yl-N-ethyl-3-fluoroaniline
CID 114065954
2-fluoro-6-[methyl(1-methylsulfanylbutan-2-yl)amino]benzonitrile
CID 112551369
2-[cyclopentyl(ethyl)amino]-6-fluorobenzonitrile
CID 78958816
2-(N-ethyl-3-methylanilino)-6-fluorobenzonitrile
CID 79512628
2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-6-fluorobenzonitrile
CID 79513302

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile?
The IUPAC name of 2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile (CID 79512921) is 2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile is CCC(C)N(CC)c1cccc(F)c1C#N.
What is the InChIKey of 2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile?
The InChIKey is CKSAFGMFUWHGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2/c1-4-10(3)16(5-2)13-8-6-7-12(14)11(13)9-15/h6-8,10H,4-5H2,1-3H3.
What are the key properties of 2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile?
2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile has a molecular weight of 220.29 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(ethyl)amino]-6-fluorobenzonitrile is sourced from PubChem (CID 79512921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).