N-tert-butyl-5-(4,4-dimethylpentoxy)-3,3-difluoropentan-1-amine;N,N'-ditert-butyl-3,3,4,4,5,5-hexafluoroheptane-1,7-diamine

C31H61F8N3O — CID 162033576

IUPACN-tert-butyl-5-(4,4-dimethylpentoxy)-3,3-difluoropentan-1-amine;N,N'-ditert-butyl-3,3,4,4,5,5-hexafluoroheptane-1,7-diamine
SMILESCC(C)(C)CCCOCCC(F)(F)CCNC(C)(C)C.CC(C)(C)NCCC(F)(F)C(F)(F)C(F)(F)CCNC(C)(C)C
InChIInChI=1S/C16H33F2NO.C15H28F6N2/c1-14(2,3)8-7-12-20-13-10-16(17,18)9-11-19-15(4,5)6;1-11(2,3)22-9-7-13(16,17)15(20,21)14(18,19)8-10-23-12(4,5)6/h19H,7-13H2,1-6H3;22-23H,7-10H2,1-6H3
InChIKeyYWIVKUIDIXSKJS-UHFFFAOYSA-N
MW643.83 g/mol
LogP9.08
Rot. Bonds17

About N-tert-butyl-5-(4,4-dimethylpentoxy)-3,3-difluoropentan-1-amine;N,N'-ditert-butyl-3,3,4,4,5,5-hexafluoroheptane-1,7-diamine

N-tert-butyl-5-(4,4-dimethylpentoxy)-3,3-difluoropentan-1-amine;N,N'-ditert-butyl-3,3,4,4,5,5-hexafluoroheptane-1,7-diamine (PubChem CID 162033576) has the molecular formula C31H61F8N3O and a molecular weight of 643.83 g/mol. Its IUPAC name is N-tert-butyl-5-(4,4-dimethylpentoxy)-3,3-difluoropentan-1-amine;N,N'-ditert-butyl-3,3,4,4,5,5-hexafluoroheptane-1,7-diamine.

Molecular Properties

Compound NameN-tert-butyl-5-(4,4-dimethylpentoxy)-3,3-difluoropentan-1-amine;N,N'-ditert-butyl-3,3,4,4,5,5-hexafluoroheptane-1,7-diamine
PubChem CID162033576
Molecular FormulaC31H61F8N3O
Molecular Weight643.83 g/mol
Exact Mass643.47
IUPAC NameN-tert-butyl-5-(4,4-dimethylpentoxy)-3,3-difluoropentan-1-amine;N,N'-ditert-butyl-3,3,4,4,5,5-hexafluoroheptane-1,7-diamine
SMILESCC(C)(C)CCCOCCC(F)(F)CCNC(C)(C)C.CC(C)(C)NCCC(F)(F)C(F)(F)C(F)(F)CCNC(C)(C)C
InChIInChI=1S/C16H33F2NO.C15H28F6N2/c1-14(2,3)8-7-12-20-13-10-16(17,18)9-11-19-15(4,5)6;1-11(2,3)22-9-7-13(16,17)15(20,21)14(18,19)8-10-23-12(4,5)6/h19H,7-13H2,1-6H3;22-23H,7-10H2,1-6H3
InChIKeyYWIVKUIDIXSKJS-UHFFFAOYSA-N
XLogP9.08
TPSA45.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 59.08
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(4,4-dimethylpentoxy)-3,3-difluoropentan-1-amine;N,N'-ditert-butyl-3,3,4,4,5,5-hexafluoroheptane-1,7-diamine?
The IUPAC name of N-tert-butyl-5-(4,4-dimethylpentoxy)-3,3-difluoropentan-1-amine;N,N'-ditert-butyl-3,3,4,4,5,5-hexafluoroheptane-1,7-diamine (CID 162033576) is N-tert-butyl-5-(4,4-dimethylpentoxy)-3,3-difluoropentan-1-amine;N,N'-ditert-butyl-3,3,4,4,5,5-hexafluoroheptane-1,7-diamine.
What is the SMILES notation for N-tert-butyl-5-(4,4-dimethylpentoxy)-3,3-difluoropentan-1-amine;N,N'-ditert-butyl-3,3,4,4,5,5-hexafluoroheptane-1,7-diamine?
The canonical SMILES for N-tert-butyl-5-(4,4-dimethylpentoxy)-3,3-difluoropentan-1-amine;N,N'-ditert-butyl-3,3,4,4,5,5-hexafluoroheptane-1,7-diamine is CC(C)(C)CCCOCCC(F)(F)CCNC(C)(C)C.CC(C)(C)NCCC(F)(F)C(F)(F)C(F)(F)CCNC(C)(C)C.
What is the InChIKey of N-tert-butyl-5-(4,4-dimethylpentoxy)-3,3-difluoropentan-1-amine;N,N'-ditert-butyl-3,3,4,4,5,5-hexafluoroheptane-1,7-diamine?
The InChIKey is YWIVKUIDIXSKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33F2NO.C15H28F6N2/c1-14(2,3)8-7-12-20-13-10-16(17,18)9-11-19-15(4,5)6;1-11(2,3)22-9-7-13(16,17)15(20,21)14(18,19)8-10-23-12(4,5)6/h19H,7-13H2,1-6H3;22-23H,7-10H2,1-6H3.
What are the key properties of N-tert-butyl-5-(4,4-dimethylpentoxy)-3,3-difluoropentan-1-amine;N,N'-ditert-butyl-3,3,4,4,5,5-hexafluoroheptane-1,7-diamine?
N-tert-butyl-5-(4,4-dimethylpentoxy)-3,3-difluoropentan-1-amine;N,N'-ditert-butyl-3,3,4,4,5,5-hexafluoroheptane-1,7-diamine has a molecular weight of 643.83 g/mol, XLogP of 9.08, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(4,4-dimethylpentoxy)-3,3-difluoropentan-1-amine;N,N'-ditert-butyl-3,3,4,4,5,5-hexafluoroheptane-1,7-diamine is sourced from PubChem (CID 162033576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).