7-[1,1-difluoro-2,2-dimethyl-4-(octadecylamino)-4-oxobutoxy]-4,4,5,5-tetrafluoro-2,2,6,6,7-pentamethyl-N-octadecyloctanamide

C55H104F6N2O3 — CID 144632387

IUPAC7-[1,1-difluoro-2,2-dimethyl-4-(octadecylamino)-4-oxobutoxy]-4,4,5,5-tetrafluoro-2,2,6,6,7-pentamethyl-N-octadecyloctanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CC(C)(C)C(F)(F)OC(C)(C)C(C)(C)C(F)(F)C(F)(F)CC(C)(C)C(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H104F6N2O3/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-62-47(64)45-50(5,6)55(60,61)66-52(9,10)51(7,8)54(58,59)53(56,57)46-49(3,4)48(65)63-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h11-46H2,1-10H3,(H,62,64)(H,63,65)
InChIKeyDIMLXDRLMJYSHX-UHFFFAOYSA-N
MW955.44 g/mol
LogP18.26
Rot. Bonds45

About 7-[1,1-difluoro-2,2-dimethyl-4-(octadecylamino)-4-oxobutoxy]-4,4,5,5-tetrafluoro-2,2,6,6,7-pentamethyl-N-octadecyloctanamide

7-[1,1-difluoro-2,2-dimethyl-4-(octadecylamino)-4-oxobutoxy]-4,4,5,5-tetrafluoro-2,2,6,6,7-pentamethyl-N-octadecyloctanamide (PubChem CID 144632387) has the molecular formula C55H104F6N2O3 and a molecular weight of 955.44 g/mol. Its IUPAC name is 7-[1,1-difluoro-2,2-dimethyl-4-(octadecylamino)-4-oxobutoxy]-4,4,5,5-tetrafluoro-2,2,6,6,7-pentamethyl-N-octadecyloctanamide.

Molecular Properties

Compound Name7-[1,1-difluoro-2,2-dimethyl-4-(octadecylamino)-4-oxobutoxy]-4,4,5,5-tetrafluoro-2,2,6,6,7-pentamethyl-N-octadecyloctanamide
PubChem CID144632387
Molecular FormulaC55H104F6N2O3
Molecular Weight955.44 g/mol
Exact Mass954.80
IUPAC Name7-[1,1-difluoro-2,2-dimethyl-4-(octadecylamino)-4-oxobutoxy]-4,4,5,5-tetrafluoro-2,2,6,6,7-pentamethyl-N-octadecyloctanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)CC(C)(C)C(F)(F)OC(C)(C)C(C)(C)C(F)(F)C(F)(F)CC(C)(C)C(=O)NCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H104F6N2O3/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-62-47(64)45-50(5,6)55(60,61)66-52(9,10)51(7,8)54(58,59)53(56,57)46-49(3,4)48(65)63-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h11-46H2,1-10H3,(H,62,64)(H,63,65)
InChIKeyDIMLXDRLMJYSHX-UHFFFAOYSA-N
XLogP18.26
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds45
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.44
LogP ≤ 518.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 7-[1,1-difluoro-2,2-dimethyl-4-(octadecylamino)-4-oxobutoxy]-4,4,5,5-tetrafluoro-2,2,6,6,7-pentamethyl-N-octadecyloctanamide?
The IUPAC name of 7-[1,1-difluoro-2,2-dimethyl-4-(octadecylamino)-4-oxobutoxy]-4,4,5,5-tetrafluoro-2,2,6,6,7-pentamethyl-N-octadecyloctanamide (CID 144632387) is 7-[1,1-difluoro-2,2-dimethyl-4-(octadecylamino)-4-oxobutoxy]-4,4,5,5-tetrafluoro-2,2,6,6,7-pentamethyl-N-octadecyloctanamide.
What is the SMILES notation for 7-[1,1-difluoro-2,2-dimethyl-4-(octadecylamino)-4-oxobutoxy]-4,4,5,5-tetrafluoro-2,2,6,6,7-pentamethyl-N-octadecyloctanamide?
The canonical SMILES for 7-[1,1-difluoro-2,2-dimethyl-4-(octadecylamino)-4-oxobutoxy]-4,4,5,5-tetrafluoro-2,2,6,6,7-pentamethyl-N-octadecyloctanamide is CCCCCCCCCCCCCCCCCCNC(=O)CC(C)(C)C(F)(F)OC(C)(C)C(C)(C)C(F)(F)C(F)(F)CC(C)(C)C(=O)NCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 7-[1,1-difluoro-2,2-dimethyl-4-(octadecylamino)-4-oxobutoxy]-4,4,5,5-tetrafluoro-2,2,6,6,7-pentamethyl-N-octadecyloctanamide?
The InChIKey is DIMLXDRLMJYSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H104F6N2O3/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-62-47(64)45-50(5,6)55(60,61)66-52(9,10)51(7,8)54(58,59)53(56,57)46-49(3,4)48(65)63-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h11-46H2,1-10H3,(H,62,64)(H,63,65).
What are the key properties of 7-[1,1-difluoro-2,2-dimethyl-4-(octadecylamino)-4-oxobutoxy]-4,4,5,5-tetrafluoro-2,2,6,6,7-pentamethyl-N-octadecyloctanamide?
7-[1,1-difluoro-2,2-dimethyl-4-(octadecylamino)-4-oxobutoxy]-4,4,5,5-tetrafluoro-2,2,6,6,7-pentamethyl-N-octadecyloctanamide has a molecular weight of 955.44 g/mol, XLogP of 18.26, 45 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1,1-difluoro-2,2-dimethyl-4-(octadecylamino)-4-oxobutoxy]-4,4,5,5-tetrafluoro-2,2,6,6,7-pentamethyl-N-octadecyloctanamide is sourced from PubChem (CID 144632387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).