2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile

C21H21F3N2O — CID 67085740

IUPAC2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
SMILESCc1cccc(Oc2ccc(N3CC(C(F)(F)F)CC3CC#N)cc2)c1C
InChIInChI=1S/C21H21F3N2O/c1-14-4-3-5-20(15(14)2)27-19-8-6-17(7-9-19)26-13-16(21(22,23)24)12-18(26)10-11-25/h3-9,16,18H,10,12-13H2,1-2H3
InChIKeyDBIATZWEFZXEMS-UHFFFAOYSA-N
MW374.41 g/mol
LogP5.77
Rot. Bonds4

About 2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile

2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile (PubChem CID 67085740) has the molecular formula C21H21F3N2O and a molecular weight of 374.41 g/mol. Its IUPAC name is 2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
PubChem CID67085740
Molecular FormulaC21H21F3N2O
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
SMILESCc1cccc(Oc2ccc(N3CC(C(F)(F)F)CC3CC#N)cc2)c1C
InChIInChI=1S/C21H21F3N2O/c1-14-4-3-5-20(15(14)2)27-19-8-6-17(7-9-19)26-13-16(21(22,23)24)12-18(26)10-11-25/h3-9,16,18H,10,12-13H2,1-2H3
InChIKeyDBIATZWEFZXEMS-UHFFFAOYSA-N
XLogP5.77
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.41
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-fluoro-1-[4-(2-fluorophenoxy)phenyl]pyrrolidin-2-yl]acetonitrile
CID 77224637
[(2S,4S)-1-[4-[(2-methylphenyl)methoxy]phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]methanol
CID 67092852
2-[4-methyl-1-[4-(2-methylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 51349016
4-(2,3-dimethylphenoxy)-N,N-dimethylaniline
CID 59069197
(1S,2R,6S,7R,8S,10R)-4-[4-(2,3-dimethylphenoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 18153929
[4-(2,3-dimethylphenoxy)phenyl]methanol
CID 28946045
2-[(2S,4S)-2-[4-(3-chloro-2-methylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
CID 67085968
methyl 2-[1-(4-hydroxyphenyl)-4-(trifluoromethyl)pyrrolidin-2-yl]acetate
CID 67085769
2-[4-(2,3-dimethylphenoxy)phenyl]isoindole-1,3-dione
CID 765583
4-(2,3-dimethylphenoxy)benzoic acid
CID 20987074
17-[4-(2,3-dimethylphenoxy)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 2898130
N-[[4-(2,3-dimethylphenoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63551807

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile?
The IUPAC name of 2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile (CID 67085740) is 2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile is Cc1cccc(Oc2ccc(N3CC(C(F)(F)F)CC3CC#N)cc2)c1C.
What is the InChIKey of 2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile?
The InChIKey is DBIATZWEFZXEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O/c1-14-4-3-5-20(15(14)2)27-19-8-6-17(7-9-19)26-13-16(21(22,23)24)12-18(26)10-11-25/h3-9,16,18H,10,12-13H2,1-2H3.
What are the key properties of 2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile?
2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile has a molecular weight of 374.41 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2,3-dimethylphenoxy)phenyl]-4-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 67085740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).