2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile

C13H13F3N2O — CID 107105039

IUPAC2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile
SMILESN#CC(c1cccc(OC(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)19-11-5-3-4-10(8-11)12(9-17)18-6-1-2-7-18/h3-5,8,12H,1-2,6-7H2
InChIKeyAVCKUJHKMHUXQR-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.25
Rot. Bonds3

About 2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile

2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile (PubChem CID 107105039) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile
PubChem CID107105039
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile
SMILESN#CC(c1cccc(OC(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)19-11-5-3-4-10(8-11)12(9-17)18-6-1-2-7-18/h3-5,8,12H,1-2,6-7H2
InChIKeyAVCKUJHKMHUXQR-UHFFFAOYSA-N
XLogP3.25
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile
CID 9179426
2-(propan-2-ylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107104701
2-naphthalen-2-yl-2-pyrrolidin-1-ylacetonitrile
CID 43802813
2-(cyclopentylamino)-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107104720
2-(4-methylpiperazin-1-yl)-2-(3-phenoxyphenyl)acetonitrile
CID 112539509
2-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 61005026
2-isocyanato-2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 107105396
2-chloro-1-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 107105192
3-sulfanyl-3-[3-(trifluoromethoxy)phenyl]propanenitrile
CID 162546925
2-chloro-1-piperidin-1-yl-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 107105193
2-(azepan-1-yl)-2-(3-nitrophenyl)acetonitrile
CID 84756567
(2S)-2-morpholin-4-yl-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 1487174

Frequently Asked Questions

What is the IUPAC name of 2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
The IUPAC name of 2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile (CID 107105039) is 2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
The canonical SMILES for 2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile is N#CC(c1cccc(OC(F)(F)F)c1)N1CCCC1.
What is the InChIKey of 2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
The InChIKey is AVCKUJHKMHUXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)19-11-5-3-4-10(8-11)12(9-17)18-6-1-2-7-18/h3-5,8,12H,1-2,6-7H2.
What are the key properties of 2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile?
2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile has a molecular weight of 270.25 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrolidin-1-yl-2-[3-(trifluoromethoxy)phenyl]acetonitrile is sourced from PubChem (CID 107105039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).