heptan-1-amine;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane

C16H22F15NO — CID 91087406

IUPACheptan-1-amine;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane
SMILESCCCCCCCN.COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F15O.C7H17N/c1-25-2-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24;1-2-3-4-5-6-7-8/h2H2,1H3;2-8H2,1H3
InChIKeyDUDRTZAQIRLAKY-UHFFFAOYSA-N
MW529.33 g/mol
LogP6.92
Rot. Bonds12

About heptan-1-amine;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane

heptan-1-amine;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane (PubChem CID 91087406) has the molecular formula C16H22F15NO and a molecular weight of 529.33 g/mol. Its IUPAC name is heptan-1-amine;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane.

Molecular Properties

Compound Nameheptan-1-amine;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane
PubChem CID91087406
Molecular FormulaC16H22F15NO
Molecular Weight529.33 g/mol
Exact Mass529.15
IUPAC Nameheptan-1-amine;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane
SMILESCCCCCCCN.COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H5F15O.C7H17N/c1-25-2-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24;1-2-3-4-5-6-7-8/h2H2,1H3;2-8H2,1H3
InChIKeyDUDRTZAQIRLAKY-UHFFFAOYSA-N
XLogP6.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.33
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze heptan-1-amine;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane with MolForge

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Launch Full Analysis

Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane
CID 21057502
1,1,1,2,2,3,3,4,4,5,5-undecafluoro-6-methoxyhexane
CID 71669115
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
1,1,1,2,2,3,3,4,4,5,5-undecafluoroundecane
CID 98452289
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
CID 22404665
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodotriacontane
CID 138394291
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-tetracosafluoro-13-methoxy-2-(trifluoromethyl)tridecane
CID 170095555
1-[1-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononoxy)-3-(2-methoxyethoxy)propan-2-yl]oxyoctadecane
CID 126609134
1,1,1,2,2,3,3,4,4-nonafluorooctane
CID 22002951
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-hexadecafluorohexacosane
CID 89419205

Frequently Asked Questions

What is the IUPAC name of heptan-1-amine;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane?
The IUPAC name of heptan-1-amine;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane (CID 91087406) is heptan-1-amine;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane.
What is the SMILES notation for heptan-1-amine;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane?
The canonical SMILES for heptan-1-amine;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane is CCCCCCCN.COCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of heptan-1-amine;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane?
The InChIKey is DUDRTZAQIRLAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F15O.C7H17N/c1-25-2-3(10,11)4(12,13)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)24;1-2-3-4-5-6-7-8/h2H2,1H3;2-8H2,1H3.
What are the key properties of heptan-1-amine;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane?
heptan-1-amine;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane has a molecular weight of 529.33 g/mol, XLogP of 6.92, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-1-amine;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-8-methoxyoctane is sourced from PubChem (CID 91087406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).