2-[1,3-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N,2-dimethylpropanamide

C13H15F6NO — CID 151793630

IUPAC2-[1,3-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)(C)C1(C(F)(F)F)C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C13H15F6NO/c1-10(2,9(21)20-3)11(13(17,18)19)6-4-5-8(7-11)12(14,15)16/h4-5,7H,6H2,1-3H3,(H,20,21)
InChIKeyRXDIVEIUNOUSOC-UHFFFAOYSA-N
MW315.26 g/mol
LogP3.76
Rot. Bonds2

About 2-[1,3-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N,2-dimethylpropanamide

2-[1,3-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N,2-dimethylpropanamide (PubChem CID 151793630) has the molecular formula C13H15F6NO and a molecular weight of 315.26 g/mol. Its IUPAC name is 2-[1,3-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name2-[1,3-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N,2-dimethylpropanamide
PubChem CID151793630
Molecular FormulaC13H15F6NO
Molecular Weight315.26 g/mol
Exact Mass315.11
IUPAC Name2-[1,3-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)(C)C1(C(F)(F)F)C=C(C(F)(F)F)C=CC1
InChIInChI=1S/C13H15F6NO/c1-10(2,9(21)20-3)11(13(17,18)19)6-4-5-8(7-11)12(14,15)16/h4-5,7H,6H2,1-3H3,(H,20,21)
InChIKeyRXDIVEIUNOUSOC-UHFFFAOYSA-N
XLogP3.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.26
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N,2-dimethylpropanamide?
The IUPAC name of 2-[1,3-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N,2-dimethylpropanamide (CID 151793630) is 2-[1,3-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N,2-dimethylpropanamide.
What is the SMILES notation for 2-[1,3-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N,2-dimethylpropanamide?
The canonical SMILES for 2-[1,3-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N,2-dimethylpropanamide is CNC(=O)C(C)(C)C1(C(F)(F)F)C=C(C(F)(F)F)C=CC1.
What is the InChIKey of 2-[1,3-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N,2-dimethylpropanamide?
The InChIKey is RXDIVEIUNOUSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F6NO/c1-10(2,9(21)20-3)11(13(17,18)19)6-4-5-8(7-11)12(14,15)16/h4-5,7H,6H2,1-3H3,(H,20,21).
What are the key properties of 2-[1,3-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N,2-dimethylpropanamide?
2-[1,3-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N,2-dimethylpropanamide has a molecular weight of 315.26 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-N,2-dimethylpropanamide is sourced from PubChem (CID 151793630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).