2-[1-(2,2-difluoroethyl)azepan-3-yl]acetonitrile

C10H16F2N2 — CID 84670654

IUPAC2-[1-(2,2-difluoroethyl)azepan-3-yl]acetonitrile
SMILESN#CCC1CCCCN(CC(F)F)C1
InChIInChI=1S/C10H16F2N2/c11-10(12)8-14-6-2-1-3-9(7-14)4-5-13/h9-10H,1-4,6-8H2
InChIKeyCOAOJWJMNSWMAV-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.27
Rot. Bonds3

About 2-[1-(2,2-difluoroethyl)azepan-3-yl]acetonitrile

2-[1-(2,2-difluoroethyl)azepan-3-yl]acetonitrile (PubChem CID 84670654) has the molecular formula C10H16F2N2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-[1-(2,2-difluoroethyl)azepan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2,2-difluoroethyl)azepan-3-yl]acetonitrile
PubChem CID84670654
Molecular FormulaC10H16F2N2
Molecular Weight202.25 g/mol
Exact Mass202.13
IUPAC Name2-[1-(2,2-difluoroethyl)azepan-3-yl]acetonitrile
SMILESN#CCC1CCCCN(CC(F)F)C1
InChIInChI=1S/C10H16F2N2/c11-10(12)8-14-6-2-1-3-9(7-14)4-5-13/h9-10H,1-4,6-8H2
InChIKeyCOAOJWJMNSWMAV-UHFFFAOYSA-N
XLogP2.27
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-difluoroethyl)azepan-3-yl]acetonitrile?
The IUPAC name of 2-[1-(2,2-difluoroethyl)azepan-3-yl]acetonitrile (CID 84670654) is 2-[1-(2,2-difluoroethyl)azepan-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2,2-difluoroethyl)azepan-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(2,2-difluoroethyl)azepan-3-yl]acetonitrile is N#CCC1CCCCN(CC(F)F)C1.
What is the InChIKey of 2-[1-(2,2-difluoroethyl)azepan-3-yl]acetonitrile?
The InChIKey is COAOJWJMNSWMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2/c11-10(12)8-14-6-2-1-3-9(7-14)4-5-13/h9-10H,1-4,6-8H2.
What are the key properties of 2-[1-(2,2-difluoroethyl)azepan-3-yl]acetonitrile?
2-[1-(2,2-difluoroethyl)azepan-3-yl]acetonitrile has a molecular weight of 202.25 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-difluoroethyl)azepan-3-yl]acetonitrile is sourced from PubChem (CID 84670654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).