4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

C8H8F3NO — CID 162551023

IUPAC4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C8H8F3NO/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1,3-5H,2H2,(H2,12,13)
InChIKeyBTXCVDZUUSPIAG-UHFFFAOYSA-N
MW191.15 g/mol
LogP1.54
Rot. Bonds1

About 4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide

4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (PubChem CID 162551023) has the molecular formula C8H8F3NO and a molecular weight of 191.15 g/mol. Its IUPAC name is 4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
PubChem CID162551023
Molecular FormulaC8H8F3NO
Molecular Weight191.15 g/mol
Exact Mass191.06
IUPAC Name4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
SMILESNC(=O)C1C=CC(C(F)(F)F)=CC1
InChIInChI=1S/C8H8F3NO/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1,3-5H,2H2,(H2,12,13)
InChIKeyBTXCVDZUUSPIAG-UHFFFAOYSA-N
XLogP1.54
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.15
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide (CID 162551023) is 4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is NC(=O)C1C=CC(C(F)(F)F)=CC1.
What is the InChIKey of 4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
The InChIKey is BTXCVDZUUSPIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h1,3-5H,2H2,(H2,12,13).
What are the key properties of 4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide?
4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide has a molecular weight of 191.15 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 162551023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).