2-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetonitrile

C8H11F3N2 — CID 84663814

IUPAC2-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetonitrile
SMILESN#CCC1CN(CCC(F)(F)F)C1
InChIInChI=1S/C8H11F3N2/c9-8(10,11)2-4-13-5-7(6-13)1-3-12/h7H,1-2,4-6H2
InChIKeyFVSIXENFTRBUHQ-UHFFFAOYSA-N
MW192.18 g/mol
LogP1.78
Rot. Bonds3

About 2-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetonitrile

2-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetonitrile (PubChem CID 84663814) has the molecular formula C8H11F3N2 and a molecular weight of 192.18 g/mol. Its IUPAC name is 2-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetonitrile
PubChem CID84663814
Molecular FormulaC8H11F3N2
Molecular Weight192.18 g/mol
Exact Mass192.09
IUPAC Name2-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetonitrile
SMILESN#CCC1CN(CCC(F)(F)F)C1
InChIInChI=1S/C8H11F3N2/c9-8(10,11)2-4-13-5-7(6-13)1-3-12/h7H,1-2,4-6H2
InChIKeyFVSIXENFTRBUHQ-UHFFFAOYSA-N
XLogP1.78
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetonitrile (CID 84663814) is 2-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetonitrile is N#CCC1CN(CCC(F)(F)F)C1.
What is the InChIKey of 2-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetonitrile?
The InChIKey is FVSIXENFTRBUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2/c9-8(10,11)2-4-13-5-7(6-13)1-3-12/h7H,1-2,4-6H2.
What are the key properties of 2-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetonitrile?
2-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetonitrile has a molecular weight of 192.18 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 84663814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).