2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide

C35H65F6N3O2 — CID 139942216

IUPAC2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide
SMILESCCCCCCCCNCCCCCCCC(CCCCCCCCNC(=O)C(F)(F)F)CCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C35H65F6N3O2/c1-2-3-4-5-13-20-27-42-28-21-14-8-11-18-25-31(26-19-12-9-16-23-30-44-33(46)35(39,40)41)24-17-10-6-7-15-22-29-43-32(45)34(36,37)38/h31,42H,2-30H2,1H3,(H,43,45)(H,44,46)
InChIKeyRTJJUOBGZXKFOR-UHFFFAOYSA-N
MW673.91 g/mol
LogP10.32
Rot. Bonds32

About 2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide

2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide (PubChem CID 139942216) has the molecular formula C35H65F6N3O2 and a molecular weight of 673.91 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide
PubChem CID139942216
Molecular FormulaC35H65F6N3O2
Molecular Weight673.91 g/mol
Exact Mass673.50
IUPAC Name2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide
SMILESCCCCCCCCNCCCCCCCC(CCCCCCCCNC(=O)C(F)(F)F)CCCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C35H65F6N3O2/c1-2-3-4-5-13-20-27-42-28-21-14-8-11-18-25-31(26-19-12-9-16-23-30-44-33(46)35(39,40)41)24-17-10-6-7-15-22-29-43-32(45)34(36,37)38/h31,42H,2-30H2,1H3,(H,43,45)(H,44,46)
InChIKeyRTJJUOBGZXKFOR-UHFFFAOYSA-N
XLogP10.32
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.91
LogP ≤ 510.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide
CID 139942199
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
2,2,2-trifluoro-N-(7-methyloctyl)acetamide
CID 62491646
2,2,2-trifluoro-N-(5-methylheptyl)acetamide
CID 143979183
ethyl 5-[3-[(2,2,2-trifluoroacetyl)amino]propyl]nonanoate
CID 162408955
N-(4,4-dimethyltridecyl)-2,2,2-trifluoroacetamide
CID 150813708
2,2,2-trifluoro-N-[5-[(5,5,5-trifluoro-4-oxopentyl)amino]pentyl]acetamide
CID 123568887
N-butyl-4-hexyldocosan-1-amine
CID 172700029
2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide
CID 4134116
2,2,2-trifluoro-N-[3-[(15,15,15-trifluoro-14-oxopentadecyl)amino]propyl]acetamide
CID 58152578
3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 172907302

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide (CID 139942216) is 2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide is CCCCCCCCNCCCCCCCC(CCCCCCCCNC(=O)C(F)(F)F)CCCCCCCNC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide?
The InChIKey is RTJJUOBGZXKFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H65F6N3O2/c1-2-3-4-5-13-20-27-42-28-21-14-8-11-18-25-31(26-19-12-9-16-23-30-44-33(46)35(39,40)41)24-17-10-6-7-15-22-29-43-32(45)34(36,37)38/h31,42H,2-30H2,1H3,(H,43,45)(H,44,46).
What are the key properties of 2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide?
2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide has a molecular weight of 673.91 g/mol, XLogP of 10.32, 32 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide is sourced from PubChem (CID 139942216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).