1-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid

C6H13F3N2O2 — CID 90460985

IUPAC1-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCNCC(C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C4H12N2.C2HF3O2/c1-4(5)3-6-2;3-2(4,5)1(6)7/h4,6H,3,5H2,1-2H3;(H,6,7)
InChIKeyYTRGGACUPBNYQN-UHFFFAOYSA-N
MW202.18 g/mol
LogP0.19
Rot. Bonds2

About 1-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid

1-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid (PubChem CID 90460985) has the molecular formula C6H13F3N2O2 and a molecular weight of 202.18 g/mol. Its IUPAC name is 1-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid
PubChem CID90460985
Molecular FormulaC6H13F3N2O2
Molecular Weight202.18 g/mol
Exact Mass202.09
IUPAC Name1-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid
SMILESCNCC(C)N.O=C(O)C(F)(F)F
InChIInChI=1S/C4H12N2.C2HF3O2/c1-4(5)3-6-2;3-2(4,5)1(6)7/h4,6H,3,5H2,1-2H3;(H,6,7)
InChIKeyYTRGGACUPBNYQN-UHFFFAOYSA-N
XLogP0.19
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.18
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid (CID 90460985) is 1-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid is CNCC(C)N.O=C(O)C(F)(F)F.
What is the InChIKey of 1-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is YTRGGACUPBNYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2.C2HF3O2/c1-4(5)3-6-2;3-2(4,5)1(6)7/h4,6H,3,5H2,1-2H3;(H,6,7).
What are the key properties of 1-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid?
1-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 202.18 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methylpropane-1,2-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90460985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).