2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile

C13H15FN2O — CID 82837872

IUPAC2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile
SMILESCC1CCC(C(C#N)Nc2cccc(F)c2)O1
InChIInChI=1S/C13H15FN2O/c1-9-5-6-13(17-9)12(8-15)16-11-4-2-3-10(14)7-11/h2-4,7,9,12-13,16H,5-6H2,1H3
InChIKeyKGSZYYUBZSAETI-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.70
Rot. Bonds3

About 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile

2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile (PubChem CID 82837872) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile
PubChem CID82837872
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile
SMILESCC1CCC(C(C#N)Nc2cccc(F)c2)O1
InChIInChI=1S/C13H15FN2O/c1-9-5-6-13(17-9)12(8-15)16-11-4-2-3-10(14)7-11/h2-4,7,9,12-13,16H,5-6H2,1H3
InChIKeyKGSZYYUBZSAETI-UHFFFAOYSA-N
XLogP2.70
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-methoxyanilino)-2-(5-methyloxolan-2-yl)acetonitrile
CID 82838217
2-(3-bromo-4-chloroanilino)-2-(5-methyloxolan-2-yl)acetonitrile
CID 82836980
2-(3-fluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)ethanamine
CID 115795534
N-[(3-fluorophenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 115791948
2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile
CID 116501909
2-(3-methoxyanilino)-2-(5-methyloxolan-2-yl)acetic acid
CID 82838074
2-(3-fluoro-5-methylanilino)-2-(5-methyloxolan-2-yl)acetic acid
CID 82838300
2-(3-fluoroanilino)-4,4-dimethylpentanenitrile
CID 62952128
(2R)-2-(3-fluoroanilino)-2-(2,4,6-trifluorophenyl)acetonitrile
CID 129394744
2-(3-bromoanilino)-2-(5-methyloxolan-2-yl)acetamide
CID 82837995
2-(3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanone
CID 81330350
methyl 2-(3-chloroanilino)-2-(5-methyloxolan-2-yl)acetate
CID 82837161

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile?
The IUPAC name of 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile (CID 82837872) is 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile.
What is the SMILES notation for 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile?
The canonical SMILES for 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile is CC1CCC(C(C#N)Nc2cccc(F)c2)O1.
What is the InChIKey of 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile?
The InChIKey is KGSZYYUBZSAETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-9-5-6-13(17-9)12(8-15)16-11-4-2-3-10(14)7-11/h2-4,7,9,12-13,16H,5-6H2,1H3.
What are the key properties of 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile?
2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile has a molecular weight of 234.27 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile is sourced from PubChem (CID 82837872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).