N-[4-(dimethylamino)phenyl]-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C16H18F6N2O3 — CID 157344760

IUPACN-[4-(dimethylamino)phenyl]-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCC(C)C(=O)Nc1ccc(N(C)C)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18N2O.C4F6O2/c1-9(2)12(15)13-10-5-7-11(8-6-10)14(3)4;5-3(6,7)1(11)2(12)4(8,9)10/h5-9H,1-4H3,(H,13,15);
InChIKeyBGUZPEQHFDTSAB-UHFFFAOYSA-N
MW400.32 g/mol
LogP3.60
Rot. Bonds4

About N-[4-(dimethylamino)phenyl]-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

N-[4-(dimethylamino)phenyl]-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 157344760) has the molecular formula C16H18F6N2O3 and a molecular weight of 400.32 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID157344760
Molecular FormulaC16H18F6N2O3
Molecular Weight400.32 g/mol
Exact Mass400.12
IUPAC NameN-[4-(dimethylamino)phenyl]-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESCC(C)C(=O)Nc1ccc(N(C)C)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18N2O.C4F6O2/c1-9(2)12(15)13-10-5-7-11(8-6-10)14(3)4;5-3(6,7)1(11)2(12)4(8,9)10/h5-9H,1-4H3,(H,13,15);
InChIKeyBGUZPEQHFDTSAB-UHFFFAOYSA-N
XLogP3.60
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[4-(dimethylamino)phenyl]-2,2,3,3-tetrafluorobutanediamide
CID 4195596
N-[4-(dipropylamino)phenyl]-2-methylpropanamide
CID 112985613
N-[4-(2-chloropropanoylamino)phenyl]-2-methylpropanamide
CID 43346560
(2R)-2-(4-acetamidoanilino)-N-[4-(dimethylamino)phenyl]propanamide
CID 41236597
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 55314234
(2R)-2-(4-acetamidophenyl)sulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 2093262
N-[4-[acetyl(methyl)amino]phenyl]-4-(2-methylpropanoylamino)benzamide
CID 86857816
methyl N-[4-[[(2R)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl]amino]phenyl]carbamate
CID 94643027
trifluoro-[4-(2-methylpropanoylamino)phenyl]boranuide
CID 75176087
2-butylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 78762031
(2S)-N-[4-(dimethylamino)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 1255894
N-[4-(dimethylamino)phenyl]-3,4,4-trimethylpentanamide
CID 86901166

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of N-[4-(dimethylamino)phenyl]-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 157344760) is N-[4-(dimethylamino)phenyl]-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is CC(C)C(=O)Nc1ccc(N(C)C)cc1.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is BGUZPEQHFDTSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O.C4F6O2/c1-9(2)12(15)13-10-5-7-11(8-6-10)14(3)4;5-3(6,7)1(11)2(12)4(8,9)10/h5-9H,1-4H3,(H,13,15);.
What are the key properties of N-[4-(dimethylamino)phenyl]-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
N-[4-(dimethylamino)phenyl]-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 400.32 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-2-methylpropanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 157344760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).