6-(3-methylphenyl)-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxamide

C17H18F3NO2 — CID 175777497

IUPAC6-(3-methylphenyl)-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxamide
SMILESCc1cccc(C2(OC(C)C(F)(F)F)C=CC=CC2C(N)=O)c1
InChIInChI=1S/C17H18F3NO2/c1-11-6-5-7-13(10-11)16(23-12(2)17(18,19)20)9-4-3-8-14(16)15(21)22/h3-10,12,14H,1-2H3,(H2,21,22)
InChIKeyWJCBINNXWTWPES-UHFFFAOYSA-N
MW325.33 g/mol
LogP3.39
Rot. Bonds4

About 6-(3-methylphenyl)-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxamide

6-(3-methylphenyl)-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 175777497) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is 6-(3-methylphenyl)-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-(3-methylphenyl)-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxamide
PubChem CID175777497
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Name6-(3-methylphenyl)-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxamide
SMILESCc1cccc(C2(OC(C)C(F)(F)F)C=CC=CC2C(N)=O)c1
InChIInChI=1S/C17H18F3NO2/c1-11-6-5-7-13(10-11)16(23-12(2)17(18,19)20)9-4-3-8-14(16)15(21)22/h3-10,12,14H,1-2H3,(H2,21,22)
InChIKeyWJCBINNXWTWPES-UHFFFAOYSA-N
XLogP3.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methylphenyl)-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-(3-methylphenyl)-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxamide (CID 175777497) is 6-(3-methylphenyl)-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-(3-methylphenyl)-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-(3-methylphenyl)-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxamide is Cc1cccc(C2(OC(C)C(F)(F)F)C=CC=CC2C(N)=O)c1.
What is the InChIKey of 6-(3-methylphenyl)-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is WJCBINNXWTWPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2/c1-11-6-5-7-13(10-11)16(23-12(2)17(18,19)20)9-4-3-8-14(16)15(21)22/h3-10,12,14H,1-2H3,(H2,21,22).
What are the key properties of 6-(3-methylphenyl)-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxamide?
6-(3-methylphenyl)-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 325.33 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylphenyl)-6-(1,1,1-trifluoropropan-2-yloxy)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 175777497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).