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

C13H13F6NO — CID 153344454

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F6NO/c1-7(2)11(21)20-6-8-3-9(12(14,15)16)5-10(4-8)13(17,18)19/h3-5,7H,6H2,1-2H3,(H,20,21)
InChIKeyMPKTXGXDTJUHFM-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.00
Rot. Bonds3

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 153344454) has the molecular formula C13H13F6NO and a molecular weight of 313.24 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
PubChem CID153344454
Molecular FormulaC13H13F6NO
Molecular Weight313.24 g/mol
Exact Mass313.09
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H13F6NO/c1-7(2)11(21)20-6-8-3-9(12(14,15)16)5-10(4-8)13(17,18)19/h3-5,7H,6H2,1-2H3,(H,20,21)
InChIKeyMPKTXGXDTJUHFM-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methyl-2-(methylamino)butanamide
CID 90256548
(2S)-2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-methylpentanamide
CID 71731531
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-methoxyurea
CID 166182708
N-[(3,5-difluorophenyl)methyl]-2-methylpropanamide
CID 58862460
2-(2-methylpropanoylamino)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 162566186
N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717935
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717933
3-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
CID 123596150
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060
2-[3,5-bis(trifluoromethyl)phenyl]-N-methylacetamide
CID 22370523
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
N-[(3,5-dimethoxyphenyl)methyl]-2-methylpropanamide
CID 22954105

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (CID 153344454) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
The InChIKey is MPKTXGXDTJUHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F6NO/c1-7(2)11(21)20-6-8-3-9(12(14,15)16)5-10(4-8)13(17,18)19/h3-5,7H,6H2,1-2H3,(H,20,21).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 313.24 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 153344454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).