5-(3,4-dimethoxypyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile

C14H15F3N2O2 — CID 103533403

IUPAC5-(3,4-dimethoxypyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCOC1CN(c2ccc(C(F)(F)F)c(C#N)c2)CC1OC
InChIInChI=1S/C14H15F3N2O2/c1-20-12-7-19(8-13(12)21-2)10-3-4-11(14(15,16)17)9(5-10)6-18/h3-5,12-13H,7-8H2,1-2H3
InChIKeyLOVHPEYSNZIHGP-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.43
Rot. Bonds3

About 5-(3,4-dimethoxypyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile

5-(3,4-dimethoxypyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 103533403) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 5-(3,4-dimethoxypyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-(3,4-dimethoxypyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID103533403
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name5-(3,4-dimethoxypyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILESCOC1CN(c2ccc(C(F)(F)F)c(C#N)c2)CC1OC
InChIInChI=1S/C14H15F3N2O2/c1-20-12-7-19(8-13(12)21-2)10-3-4-11(14(15,16)17)9(5-10)6-18/h3-5,12-13H,7-8H2,1-2H3
InChIKeyLOVHPEYSNZIHGP-UHFFFAOYSA-N
XLogP2.43
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Vk-5211
CID 44137686
US9133182, Example 20
CID 56960979
US9133182, Example 19
CID 56960980
US9133182, Example 7
CID 87223658
US9809583, Example 1
CID 125265364
US9809583, Example 23
CID 126600174
US9809583, Example 24
CID 126600526
Ethenetricarbonitrile, [4-[(2,3-dimethoxypropyl)ethylamino]phenyl]-
CID 14149948
4-(2-(2,2,2-Trifluoro-1-hydroxyethyl)pyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 74832745
US9133182, Example 36
CID 56958983
US9133182, Example 37
CID 56958984
US9133182, Example 8
CID 56960704

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethoxypyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-(3,4-dimethoxypyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile (CID 103533403) is 5-(3,4-dimethoxypyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-(3,4-dimethoxypyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-(3,4-dimethoxypyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile is COC1CN(c2ccc(C(F)(F)F)c(C#N)c2)CC1OC.
What is the InChIKey of 5-(3,4-dimethoxypyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is LOVHPEYSNZIHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-20-12-7-19(8-13(12)21-2)10-3-4-11(14(15,16)17)9(5-10)6-18/h3-5,12-13H,7-8H2,1-2H3.
What are the key properties of 5-(3,4-dimethoxypyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
5-(3,4-dimethoxypyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 300.28 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxypyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 103533403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).