N-(3,5-dimethyl-4-propan-2-ylphenyl)-2,2,2-trifluoroacetamide

C13H16F3NO — CID 21336243

IUPACN-(3,5-dimethyl-4-propan-2-ylphenyl)-2,2,2-trifluoroacetamide
SMILESCc1cc(NC(=O)C(F)(F)F)cc(C)c1C(C)C
InChIInChI=1S/C13H16F3NO/c1-7(2)11-8(3)5-10(6-9(11)4)17-12(18)13(14,15)16/h5-7H,1-4H3,(H,17,18)
InChIKeyFMELPBASEBCPPG-UHFFFAOYSA-N
MW259.27 g/mol
LogP3.93
Rot. Bonds2

About N-(3,5-dimethyl-4-propan-2-ylphenyl)-2,2,2-trifluoroacetamide

N-(3,5-dimethyl-4-propan-2-ylphenyl)-2,2,2-trifluoroacetamide (PubChem CID 21336243) has the molecular formula C13H16F3NO and a molecular weight of 259.27 g/mol. Its IUPAC name is N-(3,5-dimethyl-4-propan-2-ylphenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-4-propan-2-ylphenyl)-2,2,2-trifluoroacetamide
PubChem CID21336243
Molecular FormulaC13H16F3NO
Molecular Weight259.27 g/mol
Exact Mass259.12
IUPAC NameN-(3,5-dimethyl-4-propan-2-ylphenyl)-2,2,2-trifluoroacetamide
SMILESCc1cc(NC(=O)C(F)(F)F)cc(C)c1C(C)C
InChIInChI=1S/C13H16F3NO/c1-7(2)11-8(3)5-10(6-9(11)4)17-12(18)13(14,15)16/h5-7H,1-4H3,(H,17,18)
InChIKeyFMELPBASEBCPPG-UHFFFAOYSA-N
XLogP3.93
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-4-propan-2-ylphenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(3,5-dimethyl-4-propan-2-ylphenyl)-2,2,2-trifluoroacetamide (CID 21336243) is N-(3,5-dimethyl-4-propan-2-ylphenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(3,5-dimethyl-4-propan-2-ylphenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(3,5-dimethyl-4-propan-2-ylphenyl)-2,2,2-trifluoroacetamide is Cc1cc(NC(=O)C(F)(F)F)cc(C)c1C(C)C.
What is the InChIKey of N-(3,5-dimethyl-4-propan-2-ylphenyl)-2,2,2-trifluoroacetamide?
The InChIKey is FMELPBASEBCPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO/c1-7(2)11-8(3)5-10(6-9(11)4)17-12(18)13(14,15)16/h5-7H,1-4H3,(H,17,18).
What are the key properties of N-(3,5-dimethyl-4-propan-2-ylphenyl)-2,2,2-trifluoroacetamide?
N-(3,5-dimethyl-4-propan-2-ylphenyl)-2,2,2-trifluoroacetamide has a molecular weight of 259.27 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-4-propan-2-ylphenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 21336243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).