3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

C13H13F6NO — CID 123596150

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F6NO/c1-7(11(21)20-2)3-8-4-9(12(14,15)16)6-10(5-8)13(17,18)19/h4-7H,3H2,1-2H3,(H,20,21)
InChIKeyYVCVPANREWETOD-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.65
Rot. Bonds3

About 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (PubChem CID 123596150) has the molecular formula C13H13F6NO and a molecular weight of 313.24 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
PubChem CID123596150
Molecular FormulaC13H13F6NO
Molecular Weight313.24 g/mol
Exact Mass313.09
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F6NO/c1-7(11(21)20-2)3-8-4-9(12(14,15)16)6-10(5-8)13(17,18)19/h4-7H,3H2,1-2H3,(H,20,21)
InChIKeyYVCVPANREWETOD-UHFFFAOYSA-N
XLogP3.65
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3,5-bis(trifluoromethyl)phenyl]-N-methylacetamide
CID 22370523
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547
(2S)-2-(methylamino)-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoic acid
CID 170109977
(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-2-(methylamino)butanamide
CID 90256548
2-methyl-N-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 119386828
2-methyl-2-[[2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
CID 119187474
(2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 94087753
N,2-dimethyl-3-[methyl-[6-(methylamino)-4-(trifluoromethyl)-2-pyridinyl]amino]propanamide
CID 106918708
(2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide
CID 71731531
N-(3-aminobutyl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanamide
CID 119495884
N-(4-hydroxy-2,2-dimethylpentyl)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 111479963

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (CID 123596150) is 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is CNC(=O)C(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
The InChIKey is YVCVPANREWETOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO/c1-7(11(21)20-2)3-8-4-9(12(14,15)16)6-10(5-8)13(17,18)19/h4-7H,3H2,1-2H3,(H,20,21).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?
3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide has a molecular weight of 313.24 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 123596150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).