5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile

C12H13FN2O — CID 82717620

IUPAC5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile
SMILESCC1OCCC1Nc1ccc(F)cc1C#N
InChIInChI=1S/C12H13FN2O/c1-8-11(4-5-16-8)15-12-3-2-10(13)6-9(12)7-14/h2-3,6,8,11,15H,4-5H2,1H3
InChIKeyFXWQSVKPFITMBW-UHFFFAOYSA-N
MW220.25 g/mol
LogP2.29
Rot. Bonds2

About 5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile

5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile (PubChem CID 82717620) has the molecular formula C12H13FN2O and a molecular weight of 220.25 g/mol. Its IUPAC name is 5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile
PubChem CID82717620
Molecular FormulaC12H13FN2O
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile
SMILESCC1OCCC1Nc1ccc(F)cc1C#N
InChIInChI=1S/C12H13FN2O/c1-8-11(4-5-16-8)15-12-3-2-10(13)6-9(12)7-14/h2-3,6,8,11,15H,4-5H2,1H3
InChIKeyFXWQSVKPFITMBW-UHFFFAOYSA-N
XLogP2.29
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2,4-dimethylcyclohexyl)amino]-5-fluorobenzonitrile
CID 63996705
5-fluoro-2-[(2-methylsulfanylcyclohexyl)amino]benzonitrile
CID 103703350
5-fluoro-2-[[2-(trifluoromethyl)cyclohexyl]amino]benzonitrile
CID 82015367
(2R,3S)-N-(3-fluorophenyl)-2-methyloxolan-3-amine
CID 97358489
(2R,3S)-N-(2-fluoro-4-methylphenyl)-2-methyloxolan-3-amine
CID 97358584
5-fluoro-2-[[(1R,2R)-2-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 126791638
N-(2-fluoro-5-methylphenyl)-2-methyloxolan-3-amine
CID 75525387
2-methyl-N-(2,3,5-trifluorophenyl)oxolan-3-amine
CID 82727725
5-fluoro-2-[1-(oxan-4-yl)ethylamino]benzonitrile
CID 103768392
2-(8-azabicyclo[3.2.1]octan-3-ylamino)-5-fluorobenzonitrile
CID 63672782
N-[2-fluoro-4-(trifluoromethyl)phenyl]-2-methyloxolan-3-amine
CID 103873048
2-[(2,6-dimethylpiperidin-1-yl)amino]-5-fluorobenzonitrile
CID 83016022

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile?
The IUPAC name of 5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile (CID 82717620) is 5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile is CC1OCCC1Nc1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile?
The InChIKey is FXWQSVKPFITMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O/c1-8-11(4-5-16-8)15-12-3-2-10(13)6-9(12)7-14/h2-3,6,8,11,15H,4-5H2,1H3.
What are the key properties of 5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile?
5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile has a molecular weight of 220.25 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2-methyloxolan-3-yl)amino]benzonitrile is sourced from PubChem (CID 82717620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).