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

C11H18F2N2 — CID 84681786

IUPAC2-[1-(3,3-difluoropropyl)azepan-3-yl]acetonitrile
SMILESN#CCC1CCCCN(CCC(F)F)C1
InChIInChI=1S/C11H18F2N2/c12-11(13)5-8-15-7-2-1-3-10(9-15)4-6-14/h10-11H,1-5,7-9H2
InChIKeyMDHIYXMVRBBTBD-UHFFFAOYSA-N
MW216.27 g/mol
LogP2.66
Rot. Bonds4

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

2-[1-(3,3-difluoropropyl)azepan-3-yl]acetonitrile (PubChem CID 84681786) has the molecular formula C11H18F2N2 and a molecular weight of 216.27 g/mol. Its IUPAC name is 2-[1-(3,3-difluoropropyl)azepan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3,3-difluoropropyl)azepan-3-yl]acetonitrile
PubChem CID84681786
Molecular FormulaC11H18F2N2
Molecular Weight216.27 g/mol
Exact Mass216.14
IUPAC Name2-[1-(3,3-difluoropropyl)azepan-3-yl]acetonitrile
SMILESN#CCC1CCCCN(CCC(F)F)C1
InChIInChI=1S/C11H18F2N2/c12-11(13)5-8-15-7-2-1-3-10(9-15)4-6-14/h10-11H,1-5,7-9H2
InChIKeyMDHIYXMVRBBTBD-UHFFFAOYSA-N
XLogP2.66
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 52.66
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-difluoropropyl)azepan-3-yl]acetonitrile?
The IUPAC name of 2-[1-(3,3-difluoropropyl)azepan-3-yl]acetonitrile (CID 84681786) is 2-[1-(3,3-difluoropropyl)azepan-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3,3-difluoropropyl)azepan-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(3,3-difluoropropyl)azepan-3-yl]acetonitrile is N#CCC1CCCCN(CCC(F)F)C1.
What is the InChIKey of 2-[1-(3,3-difluoropropyl)azepan-3-yl]acetonitrile?
The InChIKey is MDHIYXMVRBBTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2/c12-11(13)5-8-15-7-2-1-3-10(9-15)4-6-14/h10-11H,1-5,7-9H2.
What are the key properties of 2-[1-(3,3-difluoropropyl)azepan-3-yl]acetonitrile?
2-[1-(3,3-difluoropropyl)azepan-3-yl]acetonitrile has a molecular weight of 216.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-difluoropropyl)azepan-3-yl]acetonitrile is sourced from PubChem (CID 84681786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).