ethane;5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile

C9H14F3NO — CID 145030759

IUPACethane;5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile
SMILESCC.CC(C)(C(=O)CC#N)C(F)(F)F
InChIInChI=1S/C7H8F3NO.C2H6/c1-6(2,7(8,9)10)5(12)3-4-11;1-2/h3H2,1-2H3;1-2H3
InChIKeySCVMTMJCPPMFHR-UHFFFAOYSA-N
MW209.21 g/mol
LogP3.08
Rot. Bonds2

About ethane;5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile

ethane;5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 145030759) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is ethane;5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Nameethane;5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile
PubChem CID145030759
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Nameethane;5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile
SMILESCC.CC(C)(C(=O)CC#N)C(F)(F)F
InChIInChI=1S/C7H8F3NO.C2H6/c1-6(2,7(8,9)10)5(12)3-4-11;1-2/h3H2,1-2H3;1-2H3
InChIKeySCVMTMJCPPMFHR-UHFFFAOYSA-N
XLogP3.08
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of ethane;5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile (CID 145030759) is ethane;5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for ethane;5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for ethane;5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile is CC.CC(C)(C(=O)CC#N)C(F)(F)F.
What is the InChIKey of ethane;5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is SCVMTMJCPPMFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO.C2H6/c1-6(2,7(8,9)10)5(12)3-4-11;1-2/h3H2,1-2H3;1-2H3.
What are the key properties of ethane;5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile?
ethane;5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 209.21 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5,5,5-trifluoro-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 145030759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).