2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanenitrile

C12H18F3NO — CID 103368274

IUPAC2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanenitrile
SMILESCCC1CCCCC1OCC(C#N)C(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-2-9-5-3-4-6-11(9)17-8-10(7-16)12(13,14)15/h9-11H,2-6,8H2,1H3
InChIKeyRRVPDLPODIKWME-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.67
Rot. Bonds4

About 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanenitrile

2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103368274) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanenitrile
PubChem CID103368274
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanenitrile
SMILESCCC1CCCCC1OCC(C#N)C(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-2-9-5-3-4-6-11(9)17-8-10(7-16)12(13,14)15/h9-11H,2-6,8H2,1H3
InChIKeyRRVPDLPODIKWME-UHFFFAOYSA-N
XLogP3.67
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanenitrile (CID 103368274) is 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanenitrile is CCC1CCCCC1OCC(C#N)C(F)(F)F.
What is the InChIKey of 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is RRVPDLPODIKWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-2-9-5-3-4-6-11(9)17-8-10(7-16)12(13,14)15/h9-11H,2-6,8H2,1H3.
What are the key properties of 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanenitrile?
2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 249.28 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylcyclohexyl)oxymethyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103368274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).