N-(1-adamantyl)-2,2-difluoro-4,5-dimethylhexanamide

C18H29F2NO — CID 170555212

IUPACN-(1-adamantyl)-2,2-difluoro-4,5-dimethylhexanamide
SMILESCC(C)C(C)CC(F)(F)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29F2NO/c1-11(2)12(3)7-18(19,20)16(22)21-17-8-13-4-14(9-17)6-15(5-13)10-17/h11-15H,4-10H2,1-3H3,(H,21,22)
InChIKeyOTFCBVKGKXSAJJ-UHFFFAOYSA-N
MW313.43 g/mol
LogP4.39
Rot. Bonds5

About N-(1-adamantyl)-2,2-difluoro-4,5-dimethylhexanamide

N-(1-adamantyl)-2,2-difluoro-4,5-dimethylhexanamide (PubChem CID 170555212) has the molecular formula C18H29F2NO and a molecular weight of 313.43 g/mol. Its IUPAC name is N-(1-adamantyl)-2,2-difluoro-4,5-dimethylhexanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2,2-difluoro-4,5-dimethylhexanamide
PubChem CID170555212
Molecular FormulaC18H29F2NO
Molecular Weight313.43 g/mol
Exact Mass313.22
IUPAC NameN-(1-adamantyl)-2,2-difluoro-4,5-dimethylhexanamide
SMILESCC(C)C(C)CC(F)(F)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29F2NO/c1-11(2)12(3)7-18(19,20)16(22)21-17-8-13-4-14(9-17)6-15(5-13)10-17/h11-15H,4-10H2,1-3H3,(H,21,22)
InChIKeyOTFCBVKGKXSAJJ-UHFFFAOYSA-N
XLogP4.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2,2-difluoro-4,5-dimethylhexanamide?
The IUPAC name of N-(1-adamantyl)-2,2-difluoro-4,5-dimethylhexanamide (CID 170555212) is N-(1-adamantyl)-2,2-difluoro-4,5-dimethylhexanamide.
What is the SMILES notation for N-(1-adamantyl)-2,2-difluoro-4,5-dimethylhexanamide?
The canonical SMILES for N-(1-adamantyl)-2,2-difluoro-4,5-dimethylhexanamide is CC(C)C(C)CC(F)(F)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2,2-difluoro-4,5-dimethylhexanamide?
The InChIKey is OTFCBVKGKXSAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2NO/c1-11(2)12(3)7-18(19,20)16(22)21-17-8-13-4-14(9-17)6-15(5-13)10-17/h11-15H,4-10H2,1-3H3,(H,21,22).
What are the key properties of N-(1-adamantyl)-2,2-difluoro-4,5-dimethylhexanamide?
N-(1-adamantyl)-2,2-difluoro-4,5-dimethylhexanamide has a molecular weight of 313.43 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2,2-difluoro-4,5-dimethylhexanamide is sourced from PubChem (CID 170555212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).