3,3,3-trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanenitrile

C8H11F3N2O — CID 103367871

IUPAC3,3,3-trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanenitrile
SMILESN#CC(CN1CCC(O)C1)C(F)(F)F
InChIInChI=1S/C8H11F3N2O/c9-8(10,11)6(3-12)4-13-2-1-7(14)5-13/h6-7,14H,1-2,4-5H2
InChIKeyPNPFAADUMFUBIA-UHFFFAOYSA-N
MW208.18 g/mol
LogP0.76
Rot. Bonds2

About 3,3,3-trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanenitrile

3,3,3-trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanenitrile (PubChem CID 103367871) has the molecular formula C8H11F3N2O and a molecular weight of 208.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanenitrile
PubChem CID103367871
Molecular FormulaC8H11F3N2O
Molecular Weight208.18 g/mol
Exact Mass208.08
IUPAC Name3,3,3-trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanenitrile
SMILESN#CC(CN1CCC(O)C1)C(F)(F)F
InChIInChI=1S/C8H11F3N2O/c9-8(10,11)6(3-12)4-13-2-1-7(14)5-13/h6-7,14H,1-2,4-5H2
InChIKeyPNPFAADUMFUBIA-UHFFFAOYSA-N
XLogP0.76
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ol
CID 64116183
1-(2,2-Difluoroethyl)pyrrolidin-3-ol
CID 62918041
(3S)-1-(2,2-difluoroethyl)pyrrolidin-3-ol
CID 64115141
1-(2,2,2-Trifluoroethyl)pyrrolidin-3-ol
CID 62916301
1-(Trifluoromethyl)pyrrolidin-3-ol
CID 67181842
(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-ol
CID 78963709
(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-ol
CID 121597862
trans-4-(Difluoromethyl)-1-methyl-pyrrolidin-3-ol
CID 139345783
4-(Difluoromethyl)-1-methylpyrrolidin-3-ol
CID 139345786
trans-1-Methyl-4-(trifluoromethyl)pyrrolidin-3-OL
CID 139346056
1-Methyl-4-(trifluoromethyl)pyrrolidin-3-ol
CID 139346059
(3S)-4-(difluoromethyl)-1-methylpyrrolidin-3-ol
CID 139364621

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanenitrile (CID 103367871) is 3,3,3-trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanenitrile is N#CC(CN1CCC(O)C1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanenitrile?
The InChIKey is PNPFAADUMFUBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O/c9-8(10,11)6(3-12)4-13-2-1-7(14)5-13/h6-7,14H,1-2,4-5H2.
What are the key properties of 3,3,3-trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanenitrile has a molecular weight of 208.18 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(3-hydroxypyrrolidin-1-yl)methyl]propanenitrile is sourced from PubChem (CID 103367871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).