N-[1,1,1,3,3,3-hexafluoro-2-(3-methylanilino)propan-2-yl]acetamide

C12H12F6N2O — CID 56690790

IUPACN-[1,1,1,3,3,3-hexafluoro-2-(3-methylanilino)propan-2-yl]acetamide
SMILESCC(=O)NC(Nc1cccc(C)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F6N2O/c1-7-4-3-5-9(6-7)20-10(11(13,14)15,12(16,17)18)19-8(2)21/h3-6,20H,1-2H3,(H,19,21)
InChIKeyPDBANCHUDQKFRA-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.36
Rot. Bonds3

About N-[1,1,1,3,3,3-hexafluoro-2-(3-methylanilino)propan-2-yl]acetamide

N-[1,1,1,3,3,3-hexafluoro-2-(3-methylanilino)propan-2-yl]acetamide (PubChem CID 56690790) has the molecular formula C12H12F6N2O and a molecular weight of 314.23 g/mol. Its IUPAC name is N-[1,1,1,3,3,3-hexafluoro-2-(3-methylanilino)propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1,1,1,3,3,3-hexafluoro-2-(3-methylanilino)propan-2-yl]acetamide
PubChem CID56690790
Molecular FormulaC12H12F6N2O
Molecular Weight314.23 g/mol
Exact Mass314.09
IUPAC NameN-[1,1,1,3,3,3-hexafluoro-2-(3-methylanilino)propan-2-yl]acetamide
SMILESCC(=O)NC(Nc1cccc(C)c1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H12F6N2O/c1-7-4-3-5-9(6-7)20-10(11(13,14)15,12(16,17)18)19-8(2)21/h3-6,20H,1-2H3,(H,19,21)
InChIKeyPDBANCHUDQKFRA-UHFFFAOYSA-N
XLogP3.36
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylphenyl)acetamide
CID 10843
2,2,3,3,4,4,4-heptafluoro-N-(3-methylphenyl)butanamide
CID 532100
1-(3-methylanilino)ethane-1,1-diol
CID 54318921
2-methylpropane;1,1,1-trifluoro-N-(3-methylphenyl)methanesulfonamide
CID 142166651
2-(3,4-difluorophenyl)-2-(3-methylanilino)propanamide
CID 60996874
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
2-(3,4-dimethylphenyl)-2-(3-methylanilino)propanoic acid
CID 60993781
methyl 6,6,6-trifluoro-2-methyl-2-(3-methylanilino)hexanoate
CID 116535546
methyl 2-(4-bromophenyl)-2-(3-methylanilino)propanoate
CID 60994076
2-(2-bromophenyl)-2-(3-methylanilino)propanoic acid
CID 60994633
methyl 2-(4-chlorophenyl)-2-(3-methylanilino)propanoate
CID 60993351
methyl 2-(3-methylanilino)-2-pyridin-4-ylpropanoate
CID 60994077

Frequently Asked Questions

What is the IUPAC name of N-[1,1,1,3,3,3-hexafluoro-2-(3-methylanilino)propan-2-yl]acetamide?
The IUPAC name of N-[1,1,1,3,3,3-hexafluoro-2-(3-methylanilino)propan-2-yl]acetamide (CID 56690790) is N-[1,1,1,3,3,3-hexafluoro-2-(3-methylanilino)propan-2-yl]acetamide.
What is the SMILES notation for N-[1,1,1,3,3,3-hexafluoro-2-(3-methylanilino)propan-2-yl]acetamide?
The canonical SMILES for N-[1,1,1,3,3,3-hexafluoro-2-(3-methylanilino)propan-2-yl]acetamide is CC(=O)NC(Nc1cccc(C)c1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[1,1,1,3,3,3-hexafluoro-2-(3-methylanilino)propan-2-yl]acetamide?
The InChIKey is PDBANCHUDQKFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N2O/c1-7-4-3-5-9(6-7)20-10(11(13,14)15,12(16,17)18)19-8(2)21/h3-6,20H,1-2H3,(H,19,21).
What are the key properties of N-[1,1,1,3,3,3-hexafluoro-2-(3-methylanilino)propan-2-yl]acetamide?
N-[1,1,1,3,3,3-hexafluoro-2-(3-methylanilino)propan-2-yl]acetamide has a molecular weight of 314.23 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,1,3,3,3-hexafluoro-2-(3-methylanilino)propan-2-yl]acetamide is sourced from PubChem (CID 56690790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).