N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide

C13H14F6N2O — CID 119672496

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14F6N2O/c1-20-4-2-3-11(22)21-10-6-8(12(14,15)16)5-9(7-10)13(17,18)19/h5-7,20H,2-4H2,1H3,(H,21,22)
InChIKeyUUTCURBZVJCBLI-UHFFFAOYSA-N
MW328.26 g/mol
LogP3.66
Rot. Bonds5

About N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide (PubChem CID 119672496) has the molecular formula C13H14F6N2O and a molecular weight of 328.26 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide
PubChem CID119672496
Molecular FormulaC13H14F6N2O
Molecular Weight328.26 g/mol
Exact Mass328.10
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14F6N2O/c1-20-4-2-3-11(22)21-10-6-8(12(14,15)16)5-9(7-10)13(17,18)19/h5-7,20H,2-4H2,1H3,(H,21,22)
InChIKeyUUTCURBZVJCBLI-UHFFFAOYSA-N
XLogP3.66
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.26
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
CID 108787887
N-[3-[3,5-bis(trifluoromethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 33163919
N-[3-[4-(methylamino)butanoylamino]phenyl]-3-(trifluoromethyl)benzamide
CID 119775980
N-[3,5-bis(trifluoromethyl)phenyl]-3-methylsulfonylpropanamide
CID 127504659
N-(3,4-difluorophenyl)-4-(methylamino)butanamide
CID 60843097
5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 116698761
4-amino-N-[3-bromo-5-(trifluoromethyl)phenyl]butanamide
CID 65491997
6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid
CID 116698763
N-[2-(methanesulfonamido)-5-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 119775808
N-[3,5-bis(trifluoromethyl)phenyl]-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 9207191
N-[2-cyano-4-(trifluoromethyl)phenyl]-4-(methylamino)butanamide
CID 115911191
N-(3,4-dimethylphenyl)-4-(methylamino)butanamide
CID 60842744

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide (CID 119672496) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide is CNCCCC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide?
The InChIKey is UUTCURBZVJCBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6N2O/c1-20-4-2-3-11(22)21-10-6-8(12(14,15)16)5-9(7-10)13(17,18)19/h5-7,20H,2-4H2,1H3,(H,21,22).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide has a molecular weight of 328.26 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-(methylamino)butanamide is sourced from PubChem (CID 119672496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).