1,1,1-trifluoro-5-methoxy-5-methyl-N-propylheptan-4-amine

C12H24F3NO — CID 116758225

IUPAC1,1,1-trifluoro-5-methoxy-5-methyl-N-propylheptan-4-amine
SMILESCCCNC(CCC(F)(F)F)C(C)(CC)OC
InChIInChI=1S/C12H24F3NO/c1-5-9-16-10(7-8-12(13,14)15)11(3,6-2)17-4/h10,16H,5-9H2,1-4H3
InChIKeyPRTGUZPXGFAQEP-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.51
Rot. Bonds8

About 1,1,1-trifluoro-5-methoxy-5-methyl-N-propylheptan-4-amine

1,1,1-trifluoro-5-methoxy-5-methyl-N-propylheptan-4-amine (PubChem CID 116758225) has the molecular formula C12H24F3NO and a molecular weight of 255.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-methoxy-5-methyl-N-propylheptan-4-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-5-methoxy-5-methyl-N-propylheptan-4-amine
PubChem CID116758225
Molecular FormulaC12H24F3NO
Molecular Weight255.32 g/mol
Exact Mass255.18
IUPAC Name1,1,1-trifluoro-5-methoxy-5-methyl-N-propylheptan-4-amine
SMILESCCCNC(CCC(F)(F)F)C(C)(CC)OC
InChIInChI=1S/C12H24F3NO/c1-5-9-16-10(7-8-12(13,14)15)11(3,6-2)17-4/h10,16H,5-9H2,1-4H3
InChIKeyPRTGUZPXGFAQEP-UHFFFAOYSA-N
XLogP3.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.51
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-5-methoxy-5-methyl-N-propylheptan-4-amine?
The IUPAC name of 1,1,1-trifluoro-5-methoxy-5-methyl-N-propylheptan-4-amine (CID 116758225) is 1,1,1-trifluoro-5-methoxy-5-methyl-N-propylheptan-4-amine.
What is the SMILES notation for 1,1,1-trifluoro-5-methoxy-5-methyl-N-propylheptan-4-amine?
The canonical SMILES for 1,1,1-trifluoro-5-methoxy-5-methyl-N-propylheptan-4-amine is CCCNC(CCC(F)(F)F)C(C)(CC)OC.
What is the InChIKey of 1,1,1-trifluoro-5-methoxy-5-methyl-N-propylheptan-4-amine?
The InChIKey is PRTGUZPXGFAQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F3NO/c1-5-9-16-10(7-8-12(13,14)15)11(3,6-2)17-4/h10,16H,5-9H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-5-methoxy-5-methyl-N-propylheptan-4-amine?
1,1,1-trifluoro-5-methoxy-5-methyl-N-propylheptan-4-amine has a molecular weight of 255.32 g/mol, XLogP of 3.51, 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-5-methoxy-5-methyl-N-propylheptan-4-amine is sourced from PubChem (CID 116758225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).