3-methyl-1-N,1-N-bis(2,2,2-trifluoroethyl)heptane-1,3-diamine

C12H22F6N2 — CID 135200973

IUPAC3-methyl-1-N,1-N-bis(2,2,2-trifluoroethyl)heptane-1,3-diamine
SMILESCCCCC(C)(N)CCN(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C12H22F6N2/c1-3-4-5-10(2,19)6-7-20(8-11(13,14)15)9-12(16,17)18/h3-9,19H2,1-2H3
InChIKeyUWRJOBXIYAZVAJ-UHFFFAOYSA-N
MW308.31 g/mol
LogP3.71
Rot. Bonds8

About 3-methyl-1-N,1-N-bis(2,2,2-trifluoroethyl)heptane-1,3-diamine

3-methyl-1-N,1-N-bis(2,2,2-trifluoroethyl)heptane-1,3-diamine (PubChem CID 135200973) has the molecular formula C12H22F6N2 and a molecular weight of 308.31 g/mol. Its IUPAC name is 3-methyl-1-N,1-N-bis(2,2,2-trifluoroethyl)heptane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-1-N,1-N-bis(2,2,2-trifluoroethyl)heptane-1,3-diamine
PubChem CID135200973
Molecular FormulaC12H22F6N2
Molecular Weight308.31 g/mol
Exact Mass308.17
IUPAC Name3-methyl-1-N,1-N-bis(2,2,2-trifluoroethyl)heptane-1,3-diamine
SMILESCCCCC(C)(N)CCN(CC(F)(F)F)CC(F)(F)F
InChIInChI=1S/C12H22F6N2/c1-3-4-5-10(2,19)6-7-20(8-11(13,14)15)9-12(16,17)18/h3-9,19H2,1-2H3
InChIKeyUWRJOBXIYAZVAJ-UHFFFAOYSA-N
XLogP3.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-N,1-N-bis(2,2,2-trifluoroethyl)heptane-1,3-diamine?
The IUPAC name of 3-methyl-1-N,1-N-bis(2,2,2-trifluoroethyl)heptane-1,3-diamine (CID 135200973) is 3-methyl-1-N,1-N-bis(2,2,2-trifluoroethyl)heptane-1,3-diamine.
What is the SMILES notation for 3-methyl-1-N,1-N-bis(2,2,2-trifluoroethyl)heptane-1,3-diamine?
The canonical SMILES for 3-methyl-1-N,1-N-bis(2,2,2-trifluoroethyl)heptane-1,3-diamine is CCCCC(C)(N)CCN(CC(F)(F)F)CC(F)(F)F.
What is the InChIKey of 3-methyl-1-N,1-N-bis(2,2,2-trifluoroethyl)heptane-1,3-diamine?
The InChIKey is UWRJOBXIYAZVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F6N2/c1-3-4-5-10(2,19)6-7-20(8-11(13,14)15)9-12(16,17)18/h3-9,19H2,1-2H3.
What are the key properties of 3-methyl-1-N,1-N-bis(2,2,2-trifluoroethyl)heptane-1,3-diamine?
3-methyl-1-N,1-N-bis(2,2,2-trifluoroethyl)heptane-1,3-diamine has a molecular weight of 308.31 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N,1-N-bis(2,2,2-trifluoroethyl)heptane-1,3-diamine is sourced from PubChem (CID 135200973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).