2,2-dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile

C9H14F3NO — CID 66276328

IUPAC2,2-dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile
SMILESCC(OCCC(C)(C)C#N)C(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-7(9(10,11)12)14-5-4-8(2,3)6-13/h7H,4-5H2,1-3H3
InChIKeyLXSOJRYATMTJRG-UHFFFAOYSA-N
MW209.21 g/mol
LogP2.89
Rot. Bonds4

About 2,2-dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile

2,2-dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile (PubChem CID 66276328) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is 2,2-dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile
PubChem CID66276328
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name2,2-dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile
SMILESCC(OCCC(C)(C)C#N)C(F)(F)F
InChIInChI=1S/C9H14F3NO/c1-7(9(10,11)12)14-5-4-8(2,3)6-13/h7H,4-5H2,1-3H3
InChIKeyLXSOJRYATMTJRG-UHFFFAOYSA-N
XLogP2.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile (CID 66276328) is 2,2-dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile is CC(OCCC(C)(C)C#N)C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile?
The InChIKey is LXSOJRYATMTJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO/c1-7(9(10,11)12)14-5-4-8(2,3)6-13/h7H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile?
2,2-dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile has a molecular weight of 209.21 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(1,1,1-trifluoropropan-2-yloxy)butanenitrile is sourced from PubChem (CID 66276328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).