4,7-diaminoheptan-1-ol;2,2,2-trifluoroacetic acid

C9H19F3N2O3 — CID 173073395

IUPAC4,7-diaminoheptan-1-ol;2,2,2-trifluoroacetic acid
SMILESNCCCC(N)CCCO.O=C(O)C(F)(F)F
InChIInChI=1S/C7H18N2O.C2HF3O2/c8-5-1-3-7(9)4-2-6-10;3-2(4,5)1(6)7/h7,10H,1-6,8-9H2;(H,6,7)
InChIKeyAUYAGWDQUPFUEK-UHFFFAOYSA-N
MW260.26 g/mol
LogP0.46
Rot. Bonds6

About 4,7-diaminoheptan-1-ol;2,2,2-trifluoroacetic acid

4,7-diaminoheptan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 173073395) has the molecular formula C9H19F3N2O3 and a molecular weight of 260.26 g/mol. Its IUPAC name is 4,7-diaminoheptan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4,7-diaminoheptan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID173073395
Molecular FormulaC9H19F3N2O3
Molecular Weight260.26 g/mol
Exact Mass260.13
IUPAC Name4,7-diaminoheptan-1-ol;2,2,2-trifluoroacetic acid
SMILESNCCCC(N)CCCO.O=C(O)C(F)(F)F
InChIInChI=1S/C7H18N2O.C2HF3O2/c8-5-1-3-7(9)4-2-6-10;3-2(4,5)1(6)7/h7,10H,1-6,8-9H2;(H,6,7)
InChIKeyAUYAGWDQUPFUEK-UHFFFAOYSA-N
XLogP0.46
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,7-diaminoheptan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 4,7-diaminoheptan-1-ol;2,2,2-trifluoroacetic acid (CID 173073395) is 4,7-diaminoheptan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4,7-diaminoheptan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4,7-diaminoheptan-1-ol;2,2,2-trifluoroacetic acid is NCCCC(N)CCCO.O=C(O)C(F)(F)F.
What is the InChIKey of 4,7-diaminoheptan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is AUYAGWDQUPFUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O.C2HF3O2/c8-5-1-3-7(9)4-2-6-10;3-2(4,5)1(6)7/h7,10H,1-6,8-9H2;(H,6,7).
What are the key properties of 4,7-diaminoheptan-1-ol;2,2,2-trifluoroacetic acid?
4,7-diaminoheptan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 260.26 g/mol, XLogP of 0.46, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diaminoheptan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173073395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).