2,2,3,3,4,4,4-heptafluoro-N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl]methyl]butanamide

C17H20F12N2O2 — CID 3101998

IUPAC2,2,3,3,4,4,4-heptafluoro-N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl]methyl]butanamide
SMILESCC1(C)CC(NC(=O)C(F)(F)C(F)(F)F)CC(C)(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C17H20F12N2O2/c1-11(2)4-8(31-10(33)14(20,21)16(24,25)26)5-12(3,6-11)7-30-9(32)13(18,19)15(22,23)17(27,28)29/h8H,4-7H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyWNPQXPLODMJWBL-UHFFFAOYSA-N
MW512.34 g/mol
LogP4.83
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluoro-N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl]methyl]butanamide

2,2,3,3,4,4,4-heptafluoro-N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl]methyl]butanamide (PubChem CID 3101998) has the molecular formula C17H20F12N2O2 and a molecular weight of 512.34 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl]methyl]butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl]methyl]butanamide
PubChem CID3101998
Molecular FormulaC17H20F12N2O2
Molecular Weight512.34 g/mol
Exact Mass512.13
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl]methyl]butanamide
SMILESCC1(C)CC(NC(=O)C(F)(F)C(F)(F)F)CC(C)(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C17H20F12N2O2/c1-11(2)4-8(31-10(33)14(20,21)16(24,25)26)5-12(3,6-11)7-30-9(32)13(18,19)15(22,23)17(27,28)29/h8H,4-7H2,1-3H3,(H,30,32)(H,31,33)
InChIKeyWNPQXPLODMJWBL-UHFFFAOYSA-N
XLogP4.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.34
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl]methyl]butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl]methyl]butanamide (CID 3101998) is 2,2,3,3,4,4,4-heptafluoro-N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl]methyl]butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl]methyl]butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl]methyl]butanamide is CC1(C)CC(NC(=O)C(F)(F)C(F)(F)F)CC(C)(CNC(=O)C(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl]methyl]butanamide?
The InChIKey is WNPQXPLODMJWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F12N2O2/c1-11(2)4-8(31-10(33)14(20,21)16(24,25)26)5-12(3,6-11)7-30-9(32)13(18,19)15(22,23)17(27,28)29/h8H,4-7H2,1-3H3,(H,30,32)(H,31,33).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl]methyl]butanamide?
2,2,3,3,4,4,4-heptafluoro-N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl]methyl]butanamide has a molecular weight of 512.34 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-[[1,3,3-trimethyl-5-(2,2,3,3,3-pentafluoropropanoylamino)cyclohexyl]methyl]butanamide is sourced from PubChem (CID 3101998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).