ethane;N-methyl-N-(5-methylhexyl)formamide;1,1,1-trifluoroethane

C13H28F3NO — CID 178007361

IUPACethane;N-methyl-N-(5-methylhexyl)formamide;1,1,1-trifluoroethane
SMILESCC.CC(C)CCCCN(C)C=O.CC(F)(F)F
InChIInChI=1S/C9H19NO.C2H3F3.C2H6/c1-9(2)6-4-5-7-10(3)8-11;1-2(3,4)5;1-2/h8-9H,4-7H2,1-3H3;1H3;1-2H3
InChIKeyDQTGHWJWPHTXAZ-UHFFFAOYSA-N
MW271.37 g/mol
LogP4.50
Rot. Bonds6

About ethane;N-methyl-N-(5-methylhexyl)formamide;1,1,1-trifluoroethane

ethane;N-methyl-N-(5-methylhexyl)formamide;1,1,1-trifluoroethane (PubChem CID 178007361) has the molecular formula C13H28F3NO and a molecular weight of 271.37 g/mol. Its IUPAC name is ethane;N-methyl-N-(5-methylhexyl)formamide;1,1,1-trifluoroethane.

Molecular Properties

Compound Nameethane;N-methyl-N-(5-methylhexyl)formamide;1,1,1-trifluoroethane
PubChem CID178007361
Molecular FormulaC13H28F3NO
Molecular Weight271.37 g/mol
Exact Mass271.21
IUPAC Nameethane;N-methyl-N-(5-methylhexyl)formamide;1,1,1-trifluoroethane
SMILESCC.CC(C)CCCCN(C)C=O.CC(F)(F)F
InChIInChI=1S/C9H19NO.C2H3F3.C2H6/c1-9(2)6-4-5-7-10(3)8-11;1-2(3,4)5;1-2/h8-9H,4-7H2,1-3H3;1H3;1-2H3
InChIKeyDQTGHWJWPHTXAZ-UHFFFAOYSA-N
XLogP4.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-N-(5-methylhexyl)formamide;1,1,1-trifluoroethane?
The IUPAC name of ethane;N-methyl-N-(5-methylhexyl)formamide;1,1,1-trifluoroethane (CID 178007361) is ethane;N-methyl-N-(5-methylhexyl)formamide;1,1,1-trifluoroethane.
What is the SMILES notation for ethane;N-methyl-N-(5-methylhexyl)formamide;1,1,1-trifluoroethane?
The canonical SMILES for ethane;N-methyl-N-(5-methylhexyl)formamide;1,1,1-trifluoroethane is CC.CC(C)CCCCN(C)C=O.CC(F)(F)F.
What is the InChIKey of ethane;N-methyl-N-(5-methylhexyl)formamide;1,1,1-trifluoroethane?
The InChIKey is DQTGHWJWPHTXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO.C2H3F3.C2H6/c1-9(2)6-4-5-7-10(3)8-11;1-2(3,4)5;1-2/h8-9H,4-7H2,1-3H3;1H3;1-2H3.
What are the key properties of ethane;N-methyl-N-(5-methylhexyl)formamide;1,1,1-trifluoroethane?
ethane;N-methyl-N-(5-methylhexyl)formamide;1,1,1-trifluoroethane has a molecular weight of 271.37 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-N-(5-methylhexyl)formamide;1,1,1-trifluoroethane is sourced from PubChem (CID 178007361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).