1,1,1-trifluoro-6-methoxy-6-methyl-N-propyl-2-(trifluoromethyl)heptan-3-amine

C13H23F6NO — CID 103312402

IUPAC1,1,1-trifluoro-6-methoxy-6-methyl-N-propyl-2-(trifluoromethyl)heptan-3-amine
SMILESCCCNC(CCC(C)(C)OC)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H23F6NO/c1-5-8-20-9(6-7-11(2,3)21-4)10(12(14,15)16)13(17,18)19/h9-10,20H,5-8H2,1-4H3
InChIKeyYVBSJPLQEIUCIF-UHFFFAOYSA-N
MW323.32 g/mol
LogP4.30
Rot. Bonds8

About 1,1,1-trifluoro-6-methoxy-6-methyl-N-propyl-2-(trifluoromethyl)heptan-3-amine

1,1,1-trifluoro-6-methoxy-6-methyl-N-propyl-2-(trifluoromethyl)heptan-3-amine (PubChem CID 103312402) has the molecular formula C13H23F6NO and a molecular weight of 323.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-6-methoxy-6-methyl-N-propyl-2-(trifluoromethyl)heptan-3-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-6-methoxy-6-methyl-N-propyl-2-(trifluoromethyl)heptan-3-amine
PubChem CID103312402
Molecular FormulaC13H23F6NO
Molecular Weight323.32 g/mol
Exact Mass323.17
IUPAC Name1,1,1-trifluoro-6-methoxy-6-methyl-N-propyl-2-(trifluoromethyl)heptan-3-amine
SMILESCCCNC(CCC(C)(C)OC)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H23F6NO/c1-5-8-20-9(6-7-11(2,3)21-4)10(12(14,15)16)13(17,18)19/h9-10,20H,5-8H2,1-4H3
InChIKeyYVBSJPLQEIUCIF-UHFFFAOYSA-N
XLogP4.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-6-methoxy-6-methyl-N-propyl-2-(trifluoromethyl)heptan-3-amine?
The IUPAC name of 1,1,1-trifluoro-6-methoxy-6-methyl-N-propyl-2-(trifluoromethyl)heptan-3-amine (CID 103312402) is 1,1,1-trifluoro-6-methoxy-6-methyl-N-propyl-2-(trifluoromethyl)heptan-3-amine.
What is the SMILES notation for 1,1,1-trifluoro-6-methoxy-6-methyl-N-propyl-2-(trifluoromethyl)heptan-3-amine?
The canonical SMILES for 1,1,1-trifluoro-6-methoxy-6-methyl-N-propyl-2-(trifluoromethyl)heptan-3-amine is CCCNC(CCC(C)(C)OC)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-6-methoxy-6-methyl-N-propyl-2-(trifluoromethyl)heptan-3-amine?
The InChIKey is YVBSJPLQEIUCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F6NO/c1-5-8-20-9(6-7-11(2,3)21-4)10(12(14,15)16)13(17,18)19/h9-10,20H,5-8H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-6-methoxy-6-methyl-N-propyl-2-(trifluoromethyl)heptan-3-amine?
1,1,1-trifluoro-6-methoxy-6-methyl-N-propyl-2-(trifluoromethyl)heptan-3-amine has a molecular weight of 323.32 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-6-methoxy-6-methyl-N-propyl-2-(trifluoromethyl)heptan-3-amine is sourced from PubChem (CID 103312402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).