4,7-diaminoheptyl 2,2,3,3,3-pentafluoropropanoate

C10H17F5N2O2 — CID 87299929

IUPAC4,7-diaminoheptyl 2,2,3,3,3-pentafluoropropanoate
SMILESNCCCC(N)CCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H17F5N2O2/c11-9(12,10(13,14)15)8(18)19-6-2-4-7(17)3-1-5-16/h7H,1-6,16-17H2
InChIKeyHZSGJVXYDRCLOU-UHFFFAOYSA-N
MW292.25 g/mol
LogP1.57
Rot. Bonds8

About 4,7-diaminoheptyl 2,2,3,3,3-pentafluoropropanoate

4,7-diaminoheptyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 87299929) has the molecular formula C10H17F5N2O2 and a molecular weight of 292.25 g/mol. Its IUPAC name is 4,7-diaminoheptyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name4,7-diaminoheptyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID87299929
Molecular FormulaC10H17F5N2O2
Molecular Weight292.25 g/mol
Exact Mass292.12
IUPAC Name4,7-diaminoheptyl 2,2,3,3,3-pentafluoropropanoate
SMILESNCCCC(N)CCCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H17F5N2O2/c11-9(12,10(13,14)15)8(18)19-6-2-4-7(17)3-1-5-16/h7H,1-6,16-17H2
InChIKeyHZSGJVXYDRCLOU-UHFFFAOYSA-N
XLogP1.57
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate
CID 91692487
decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
2-[2-[2-[2-[2-[2-[2-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91730729
bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate
CID 174482724
4,7-diaminoheptyl undecanoate
CID 87299658
heptane-1,4,7-triamine;tetrahydrochloride
CID 172714614
tridecane-1,4,7,10,13-pentamine
CID 86224803
4,7-diaminoheptyl formate
CID 87299932
4,7-diaminoheptyl 2-hydroxybenzoate
CID 67177128
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91730617
octane-1,4,8-triamine
CID 18544198
2,7,10-triaminodecanoic acid
CID 141070703

Frequently Asked Questions

What is the IUPAC name of 4,7-diaminoheptyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 4,7-diaminoheptyl 2,2,3,3,3-pentafluoropropanoate (CID 87299929) is 4,7-diaminoheptyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 4,7-diaminoheptyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 4,7-diaminoheptyl 2,2,3,3,3-pentafluoropropanoate is NCCCC(N)CCCOC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,7-diaminoheptyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is HZSGJVXYDRCLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F5N2O2/c11-9(12,10(13,14)15)8(18)19-6-2-4-7(17)3-1-5-16/h7H,1-6,16-17H2.
What are the key properties of 4,7-diaminoheptyl 2,2,3,3,3-pentafluoropropanoate?
4,7-diaminoheptyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 292.25 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-diaminoheptyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 87299929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).