2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile

C14H15F3N2O — CID 115965207

IUPAC2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCC(O)C1CCN(c2ccc(C(F)(F)F)cc2C#N)C1
InChIInChI=1S/C14H15F3N2O/c1-9(20)10-4-5-19(8-10)13-3-2-12(14(15,16)17)6-11(13)7-18/h2-3,6,9-10,20H,4-5,8H2,1H3
InChIKeyLCLHRYXLNDYTPT-UHFFFAOYSA-N
MW284.28 g/mol
LogP2.78
Rot. Bonds2

About 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile

2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile (PubChem CID 115965207) has the molecular formula C14H15F3N2O and a molecular weight of 284.28 g/mol. Its IUPAC name is 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
PubChem CID115965207
Molecular FormulaC14H15F3N2O
Molecular Weight284.28 g/mol
Exact Mass284.11
IUPAC Name2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
SMILESCC(O)C1CCN(c2ccc(C(F)(F)F)cc2C#N)C1
InChIInChI=1S/C14H15F3N2O/c1-9(20)10-4-5-19(8-10)13-3-2-12(14(15,16)17)6-11(13)7-18/h2-3,6,9-10,20H,4-5,8H2,1H3
InChIKeyLCLHRYXLNDYTPT-UHFFFAOYSA-N
XLogP2.78
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile (CID 115965207) is 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile is CC(O)C1CCN(c2ccc(C(F)(F)F)cc2C#N)C1.
What is the InChIKey of 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
The InChIKey is LCLHRYXLNDYTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O/c1-9(20)10-4-5-19(8-10)13-3-2-12(14(15,16)17)6-11(13)7-18/h2-3,6,9-10,20H,4-5,8H2,1H3.
What are the key properties of 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile?
2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile has a molecular weight of 284.28 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115965207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).