N,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane

C42H65F10NO2 — CID 123349324

IUPACN,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane
SMILESCC(F)(F)C(=O)N(CC12CC3CC(CC(C3)C1)C2)CC12CC3CC(CC(C3)C1)C2.CCCCCCCCCCCCC(F)(F)C(F)(F)OC(F)(F)C(C)(F)F
InChIInChI=1S/C25H37F2NO.C17H28F8O/c1-23(26,27)22(29)28(14-24-8-16-2-17(9-24)4-18(3-16)10-24)15-25-11-19-5-20(12-25)7-21(6-19)13-25;1-3-4-5-6-7-8-9-10-11-12-13-15(20,21)17(24,25)26-16(22,23)14(2,18)19/h16-21H,2-15H2,1H3;3-13H2,1-2H3
InChIKeyAEIBNXHKZMAVKK-UHFFFAOYSA-N
MW805.97 g/mol
LogP13.69
Rot. Bonds20

About N,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane

N,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane (PubChem CID 123349324) has the molecular formula C42H65F10NO2 and a molecular weight of 805.97 g/mol. Its IUPAC name is N,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane.

Molecular Properties

Compound NameN,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane
PubChem CID123349324
Molecular FormulaC42H65F10NO2
Molecular Weight805.97 g/mol
Exact Mass805.49
IUPAC NameN,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane
SMILESCC(F)(F)C(=O)N(CC12CC3CC(CC(C3)C1)C2)CC12CC3CC(CC(C3)C1)C2.CCCCCCCCCCCCC(F)(F)C(F)(F)OC(F)(F)C(C)(F)F
InChIInChI=1S/C25H37F2NO.C17H28F8O/c1-23(26,27)22(29)28(14-24-8-16-2-17(9-24)4-18(3-16)10-24)15-25-11-19-5-20(12-25)7-21(6-19)13-25;1-3-4-5-6-7-8-9-10-11-12-13-15(20,21)17(24,25)26-16(22,23)14(2,18)19/h16-21H,2-15H2,1H3;3-13H2,1-2H3
InChIKeyAEIBNXHKZMAVKK-UHFFFAOYSA-N
XLogP13.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.97
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane?
The IUPAC name of N,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane (CID 123349324) is N,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane.
What is the SMILES notation for N,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane?
The canonical SMILES for N,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane is CC(F)(F)C(=O)N(CC12CC3CC(CC(C3)C1)C2)CC12CC3CC(CC(C3)C1)C2.CCCCCCCCCCCCC(F)(F)C(F)(F)OC(F)(F)C(C)(F)F.
What is the InChIKey of N,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane?
The InChIKey is AEIBNXHKZMAVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F2NO.C17H28F8O/c1-23(26,27)22(29)28(14-24-8-16-2-17(9-24)4-18(3-16)10-24)15-25-11-19-5-20(12-25)7-21(6-19)13-25;1-3-4-5-6-7-8-9-10-11-12-13-15(20,21)17(24,25)26-16(22,23)14(2,18)19/h16-21H,2-15H2,1H3;3-13H2,1-2H3.
What are the key properties of N,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane?
N,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane has a molecular weight of 805.97 g/mol, XLogP of 13.69, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1-adamantylmethyl)-2,2-difluoropropanamide;1,1,2,2-tetrafluoro-1-(1,1,2,2-tetrafluoropropoxy)tetradecane is sourced from PubChem (CID 123349324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).