2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid

C15H16F4N2O3 — CID 167896040

IUPAC2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(OCCC2CCNC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15FN2O.C2HF3O2/c14-13-7-12(2-1-11(13)8-15)17-6-4-10-3-5-16-9-10;3-2(4,5)1(6)7/h1-2,7,10,16H,3-6,9H2;(H,6,7)
InChIKeyKAHOJDRXXYRSIF-UHFFFAOYSA-N
MW348.30 g/mol
LogP2.71
Rot. Bonds4

About 2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid

2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid (PubChem CID 167896040) has the molecular formula C15H16F4N2O3 and a molecular weight of 348.30 g/mol. Its IUPAC name is 2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid
PubChem CID167896040
Molecular FormulaC15H16F4N2O3
Molecular Weight348.30 g/mol
Exact Mass348.11
IUPAC Name2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(OCCC2CCNC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15FN2O.C2HF3O2/c14-13-7-12(2-1-11(13)8-15)17-6-4-10-3-5-16-9-10;3-2(4,5)1(6)7/h1-2,7,10,16H,3-6,9H2;(H,6,7)
InChIKeyKAHOJDRXXYRSIF-UHFFFAOYSA-N
XLogP2.71
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-2-(2-pyrrolidin-3-ylethoxy)benzonitrile
CID 114796365
2-fluoro-4-pyrrolidin-3-yloxybenzonitrile
CID 107923350
2-fluoro-4-[(3S)-pyrrolidin-3-yl]oxybenzonitrile
CID 107923342
(4-cyano-3-fluorophenyl) 4-(3-cyclopentylpropoxy)benzoate
CID 140981185
4-(2-pyrrolidin-3-ylethoxy)-2-(trifluoromethyl)pyridine
CID 114270201
(3R)-3-[(3,4-difluorophenoxy)methyl]pyrrolidine
CID 86317833
2-fluoro-4-(3-hydroxypropoxy)benzonitrile
CID 78961235
4-(2-cyclopentyl-2-oxoethoxy)-2-fluorobenzonitrile
CID 113241516
3-(phenylsulfanylmethyl)pyrrolidine;2,2,2-trifluoroacetic acid
CID 23184280
(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile
CID 107923348

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid (CID 167896040) is 2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid is N#Cc1ccc(OCCC2CCNC2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is KAHOJDRXXYRSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O.C2HF3O2/c14-13-7-12(2-1-11(13)8-15)17-6-4-10-3-5-16-9-10;3-2(4,5)1(6)7/h1-2,7,10,16H,3-6,9H2;(H,6,7).
What are the key properties of 2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid?
2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 348.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-pyrrolidin-3-ylethoxy)benzonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167896040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).