3,3,4,4,5,5-hexafluoroheptane-1,7-diamine

C7H12F6N2 — CID 170615056

IUPAC3,3,4,4,5,5-hexafluoroheptane-1,7-diamine
SMILESNCCC(F)(F)C(F)(F)C(F)(F)CCN
InChIInChI=1S/C7H12F6N2/c8-5(9,1-3-14)7(12,13)6(10,11)2-4-15/h1-4,14-15H2
InChIKeyXAHPQTQNUDTDFE-UHFFFAOYSA-N
MW238.17 g/mol
LogP1.59
Rot. Bonds6

About 3,3,4,4,5,5-hexafluoroheptane-1,7-diamine

3,3,4,4,5,5-hexafluoroheptane-1,7-diamine (PubChem CID 170615056) has the molecular formula C7H12F6N2 and a molecular weight of 238.17 g/mol. Its IUPAC name is 3,3,4,4,5,5-hexafluoroheptane-1,7-diamine.

Molecular Properties

Compound Name3,3,4,4,5,5-hexafluoroheptane-1,7-diamine
PubChem CID170615056
Molecular FormulaC7H12F6N2
Molecular Weight238.17 g/mol
Exact Mass238.09
IUPAC Name3,3,4,4,5,5-hexafluoroheptane-1,7-diamine
SMILESNCCC(F)(F)C(F)(F)C(F)(F)CCN
InChIInChI=1S/C7H12F6N2/c8-5(9,1-3-14)7(12,13)6(10,11)2-4-15/h1-4,14-15H2
InChIKeyXAHPQTQNUDTDFE-UHFFFAOYSA-N
XLogP1.59
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.17
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 2783341
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2,2,3,3,4,4-hexafluoropentane-1,5-diamine;hydrochloride
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3,3-difluoropentan-1-amine
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3,3,4,4-tetrafluorobutan-1-amine;hydrochloride
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2,2,3,3,4,4-hexafluorohexane-1,6-diol
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CID 172565102

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5-hexafluoroheptane-1,7-diamine?
The IUPAC name of 3,3,4,4,5,5-hexafluoroheptane-1,7-diamine (CID 170615056) is 3,3,4,4,5,5-hexafluoroheptane-1,7-diamine.
What is the SMILES notation for 3,3,4,4,5,5-hexafluoroheptane-1,7-diamine?
The canonical SMILES for 3,3,4,4,5,5-hexafluoroheptane-1,7-diamine is NCCC(F)(F)C(F)(F)C(F)(F)CCN.
What is the InChIKey of 3,3,4,4,5,5-hexafluoroheptane-1,7-diamine?
The InChIKey is XAHPQTQNUDTDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F6N2/c8-5(9,1-3-14)7(12,13)6(10,11)2-4-15/h1-4,14-15H2.
What are the key properties of 3,3,4,4,5,5-hexafluoroheptane-1,7-diamine?
3,3,4,4,5,5-hexafluoroheptane-1,7-diamine has a molecular weight of 238.17 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5-hexafluoroheptane-1,7-diamine is sourced from PubChem (CID 170615056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).