4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide

C10H12F3NO — CID 123824367

IUPAC4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCC1=CC=C(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C10H12F3NO/c1-7-2-4-8(5-3-7)9(15)14-6-10(11,12)13/h2,4H,3,5-6H2,1H3,(H,14,15)
InChIKeyRNAPUHCKMFEMRJ-UHFFFAOYSA-N
MW219.21 g/mol
LogP2.33
Rot. Bonds2

About 4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide

4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 123824367) has the molecular formula C10H12F3NO and a molecular weight of 219.21 g/mol. Its IUPAC name is 4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID123824367
Molecular FormulaC10H12F3NO
Molecular Weight219.21 g/mol
Exact Mass219.09
IUPAC Name4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCC1=CC=C(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C10H12F3NO/c1-7-2-4-8(5-3-7)9(15)14-6-10(11,12)13/h2,4H,3,5-6H2,1H3,(H,14,15)
InChIKeyRNAPUHCKMFEMRJ-UHFFFAOYSA-N
XLogP2.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide (CID 123824367) is 4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide is CC1=CC=C(C(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is RNAPUHCKMFEMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3NO/c1-7-2-4-8(5-3-7)9(15)14-6-10(11,12)13/h2,4H,3,5-6H2,1H3,(H,14,15).
What are the key properties of 4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide?
4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 219.21 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2,2,2-trifluoroethyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 123824367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).