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

C11H17F3N2 — CID 84697595

IUPAC2-[1-(3,3,3-trifluoropropyl)azepan-3-yl]acetonitrile
SMILESN#CCC1CCCCN(CCC(F)(F)F)C1
InChIInChI=1S/C11H17F3N2/c12-11(13,14)5-8-16-7-2-1-3-10(9-16)4-6-15/h10H,1-5,7-9H2
InChIKeyJISIVFUMGBAUCG-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.95
Rot. Bonds3

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

2-[1-(3,3,3-trifluoropropyl)azepan-3-yl]acetonitrile (PubChem CID 84697595) has the molecular formula C11H17F3N2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-[1-(3,3,3-trifluoropropyl)azepan-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3,3,3-trifluoropropyl)azepan-3-yl]acetonitrile
PubChem CID84697595
Molecular FormulaC11H17F3N2
Molecular Weight234.26 g/mol
Exact Mass234.13
IUPAC Name2-[1-(3,3,3-trifluoropropyl)azepan-3-yl]acetonitrile
SMILESN#CCC1CCCCN(CCC(F)(F)F)C1
InChIInChI=1S/C11H17F3N2/c12-11(13,14)5-8-16-7-2-1-3-10(9-16)4-6-15/h10H,1-5,7-9H2
InChIKeyJISIVFUMGBAUCG-UHFFFAOYSA-N
XLogP2.95
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.95
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)azepan-3-yl]acetonitrile?
The IUPAC name of 2-[1-(3,3,3-trifluoropropyl)azepan-3-yl]acetonitrile (CID 84697595) is 2-[1-(3,3,3-trifluoropropyl)azepan-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3,3,3-trifluoropropyl)azepan-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(3,3,3-trifluoropropyl)azepan-3-yl]acetonitrile is N#CCC1CCCCN(CCC(F)(F)F)C1.
What is the InChIKey of 2-[1-(3,3,3-trifluoropropyl)azepan-3-yl]acetonitrile?
The InChIKey is JISIVFUMGBAUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2/c12-11(13,14)5-8-16-7-2-1-3-10(9-16)4-6-15/h10H,1-5,7-9H2.
What are the key properties of 2-[1-(3,3,3-trifluoropropyl)azepan-3-yl]acetonitrile?
2-[1-(3,3,3-trifluoropropyl)azepan-3-yl]acetonitrile has a molecular weight of 234.26 g/mol, XLogP of 2.95, 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)azepan-3-yl]acetonitrile is sourced from PubChem (CID 84697595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).