N-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

C11H14F3NO — CID 126663547

IUPACN-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCC(C)NC(=O)C1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H14F3NO/c1-7(2)15-10(16)8-3-5-9(6-4-8)11(12,13)14/h3,5,7H,4,6H2,1-2H3,(H,15,16)
InChIKeyVNKLNERHRNVALK-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.72
Rot. Bonds2

About N-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

N-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 126663547) has the molecular formula C11H14F3NO and a molecular weight of 233.23 g/mol. Its IUPAC name is N-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID126663547
Molecular FormulaC11H14F3NO
Molecular Weight233.23 g/mol
Exact Mass233.10
IUPAC NameN-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESCC(C)NC(=O)C1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H14F3NO/c1-7(2)15-10(16)8-3-5-9(6-4-8)11(12,13)14/h3,5,7H,4,6H2,1-2H3,(H,15,16)
InChIKeyVNKLNERHRNVALK-UHFFFAOYSA-N
XLogP2.72
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (CID 126663547) is N-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is CC(C)NC(=O)C1=CC=C(C(F)(F)F)CC1.
What is the InChIKey of N-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is VNKLNERHRNVALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO/c1-7(2)15-10(16)8-3-5-9(6-4-8)11(12,13)14/h3,5,7H,4,6H2,1-2H3,(H,15,16).
What are the key properties of N-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
N-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 233.23 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 126663547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).