1,1,1-trifluoro-7-methoxy-N-methyl-2-(trifluoromethyl)heptan-3-amine

C10H17F6NO — CID 112754832

IUPAC1,1,1-trifluoro-7-methoxy-N-methyl-2-(trifluoromethyl)heptan-3-amine
SMILESCNC(CCCCOC)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H17F6NO/c1-17-7(5-3-4-6-18-2)8(9(11,12)13)10(14,15)16/h7-8,17H,3-6H2,1-2H3
InChIKeyXTQXQJVLIUACDO-UHFFFAOYSA-N
MW281.24 g/mol
LogP3.13
Rot. Bonds7

About 1,1,1-trifluoro-7-methoxy-N-methyl-2-(trifluoromethyl)heptan-3-amine

1,1,1-trifluoro-7-methoxy-N-methyl-2-(trifluoromethyl)heptan-3-amine (PubChem CID 112754832) has the molecular formula C10H17F6NO and a molecular weight of 281.24 g/mol. Its IUPAC name is 1,1,1-trifluoro-7-methoxy-N-methyl-2-(trifluoromethyl)heptan-3-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-7-methoxy-N-methyl-2-(trifluoromethyl)heptan-3-amine
PubChem CID112754832
Molecular FormulaC10H17F6NO
Molecular Weight281.24 g/mol
Exact Mass281.12
IUPAC Name1,1,1-trifluoro-7-methoxy-N-methyl-2-(trifluoromethyl)heptan-3-amine
SMILESCNC(CCCCOC)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H17F6NO/c1-17-7(5-3-4-6-18-2)8(9(11,12)13)10(14,15)16/h7-8,17H,3-6H2,1-2H3
InChIKeyXTQXQJVLIUACDO-UHFFFAOYSA-N
XLogP3.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-7-methoxy-N-methyl-2-(trifluoromethyl)heptan-3-amine?
The IUPAC name of 1,1,1-trifluoro-7-methoxy-N-methyl-2-(trifluoromethyl)heptan-3-amine (CID 112754832) is 1,1,1-trifluoro-7-methoxy-N-methyl-2-(trifluoromethyl)heptan-3-amine.
What is the SMILES notation for 1,1,1-trifluoro-7-methoxy-N-methyl-2-(trifluoromethyl)heptan-3-amine?
The canonical SMILES for 1,1,1-trifluoro-7-methoxy-N-methyl-2-(trifluoromethyl)heptan-3-amine is CNC(CCCCOC)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-7-methoxy-N-methyl-2-(trifluoromethyl)heptan-3-amine?
The InChIKey is XTQXQJVLIUACDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F6NO/c1-17-7(5-3-4-6-18-2)8(9(11,12)13)10(14,15)16/h7-8,17H,3-6H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-7-methoxy-N-methyl-2-(trifluoromethyl)heptan-3-amine?
1,1,1-trifluoro-7-methoxy-N-methyl-2-(trifluoromethyl)heptan-3-amine has a molecular weight of 281.24 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-7-methoxy-N-methyl-2-(trifluoromethyl)heptan-3-amine is sourced from PubChem (CID 112754832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).