2-[1-(3,3-difluorocyclobutanecarbonyl)-4-ethylpiperidin-4-yl]acetonitrile

C14H20F2N2O — CID 170123349

IUPAC2-[1-(3,3-difluorocyclobutanecarbonyl)-4-ethylpiperidin-4-yl]acetonitrile
SMILESCCC1(CC#N)CCN(C(=O)C2CC(F)(F)C2)CC1
InChIInChI=1S/C14H20F2N2O/c1-2-13(3-6-17)4-7-18(8-5-13)12(19)11-9-14(15,16)10-11/h11H,2-5,7-10H2,1H3
InChIKeyBGUQOFBNKCTTCL-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.96
Rot. Bonds3

About 2-[1-(3,3-difluorocyclobutanecarbonyl)-4-ethylpiperidin-4-yl]acetonitrile

2-[1-(3,3-difluorocyclobutanecarbonyl)-4-ethylpiperidin-4-yl]acetonitrile (PubChem CID 170123349) has the molecular formula C14H20F2N2O and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-[1-(3,3-difluorocyclobutanecarbonyl)-4-ethylpiperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3,3-difluorocyclobutanecarbonyl)-4-ethylpiperidin-4-yl]acetonitrile
PubChem CID170123349
Molecular FormulaC14H20F2N2O
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name2-[1-(3,3-difluorocyclobutanecarbonyl)-4-ethylpiperidin-4-yl]acetonitrile
SMILESCCC1(CC#N)CCN(C(=O)C2CC(F)(F)C2)CC1
InChIInChI=1S/C14H20F2N2O/c1-2-13(3-6-17)4-7-18(8-5-13)12(19)11-9-14(15,16)10-11/h11H,2-5,7-10H2,1H3
InChIKeyBGUQOFBNKCTTCL-UHFFFAOYSA-N
XLogP2.96
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.96
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-difluorocyclobutanecarbonyl)-4-ethylpiperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-(3,3-difluorocyclobutanecarbonyl)-4-ethylpiperidin-4-yl]acetonitrile (CID 170123349) is 2-[1-(3,3-difluorocyclobutanecarbonyl)-4-ethylpiperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3,3-difluorocyclobutanecarbonyl)-4-ethylpiperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(3,3-difluorocyclobutanecarbonyl)-4-ethylpiperidin-4-yl]acetonitrile is CCC1(CC#N)CCN(C(=O)C2CC(F)(F)C2)CC1.
What is the InChIKey of 2-[1-(3,3-difluorocyclobutanecarbonyl)-4-ethylpiperidin-4-yl]acetonitrile?
The InChIKey is BGUQOFBNKCTTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O/c1-2-13(3-6-17)4-7-18(8-5-13)12(19)11-9-14(15,16)10-11/h11H,2-5,7-10H2,1H3.
What are the key properties of 2-[1-(3,3-difluorocyclobutanecarbonyl)-4-ethylpiperidin-4-yl]acetonitrile?
2-[1-(3,3-difluorocyclobutanecarbonyl)-4-ethylpiperidin-4-yl]acetonitrile has a molecular weight of 270.32 g/mol, XLogP of 2.96, 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-difluorocyclobutanecarbonyl)-4-ethylpiperidin-4-yl]acetonitrile is sourced from PubChem (CID 170123349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).