6-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-methoxycyclohexa-2,4-diene-1-carboxamide

C21H20F9NO2 — CID 87088870

IUPAC6-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-methoxycyclohexa-2,4-diene-1-carboxamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C)c1C1(OC)C=CC=CC1C(N)=O
InChIInChI=1S/C21H20F9NO2/c1-4-12-10-13(18(22,20(25,26)27)19(23,24)21(28,29)30)9-11(2)15(12)17(33-3)8-6-5-7-14(17)16(31)32/h5-10,14H,4H2,1-3H3,(H2,31,32)
InChIKeyRPUQPRPYBQEMKY-UHFFFAOYSA-N
MW489.38 g/mol
LogP5.55
Rot. Bonds6

About 6-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-methoxycyclohexa-2,4-diene-1-carboxamide

6-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-methoxycyclohexa-2,4-diene-1-carboxamide (PubChem CID 87088870) has the molecular formula C21H20F9NO2 and a molecular weight of 489.38 g/mol. Its IUPAC name is 6-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-methoxycyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-methoxycyclohexa-2,4-diene-1-carboxamide
PubChem CID87088870
Molecular FormulaC21H20F9NO2
Molecular Weight489.38 g/mol
Exact Mass489.14
IUPAC Name6-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-methoxycyclohexa-2,4-diene-1-carboxamide
SMILESCCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C)c1C1(OC)C=CC=CC1C(N)=O
InChIInChI=1S/C21H20F9NO2/c1-4-12-10-13(18(22,20(25,26)27)19(23,24)21(28,29)30)9-11(2)15(12)17(33-3)8-6-5-7-14(17)16(31)32/h5-10,14H,4H2,1-3H3,(H2,31,32)
InChIKeyRPUQPRPYBQEMKY-UHFFFAOYSA-N
XLogP5.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.38
LogP ≤ 55.55
H-Bond Donors ≤ 51
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 6-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-methoxycyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-methoxycyclohexa-2,4-diene-1-carboxamide (CID 87088870) is 6-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-methoxycyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-methoxycyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-methoxycyclohexa-2,4-diene-1-carboxamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C)c1C1(OC)C=CC=CC1C(N)=O.
What is the InChIKey of 6-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-methoxycyclohexa-2,4-diene-1-carboxamide?
The InChIKey is RPUQPRPYBQEMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F9NO2/c1-4-12-10-13(18(22,20(25,26)27)19(23,24)21(28,29)30)9-11(2)15(12)17(33-3)8-6-5-7-14(17)16(31)32/h5-10,14H,4H2,1-3H3,(H2,31,32).
What are the key properties of 6-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-methoxycyclohexa-2,4-diene-1-carboxamide?
6-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-methoxycyclohexa-2,4-diene-1-carboxamide has a molecular weight of 489.38 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]-6-methoxycyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 87088870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).