N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]propanamide

C12H12Cl3F3N2O — CID 1099747

IUPACN-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]propanamide
SMILESCCC(=O)N[C@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl3F3N2O/c1-2-9(21)20-10(11(13,14)15)19-8-5-3-4-7(6-8)12(16,17)18/h3-6,10,19H,2H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyHPXURXXKAMNZDF-JTQLQIEISA-N
MW363.59 g/mol
LogP4.34
Rot. Bonds4

About N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]propanamide

N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]propanamide (PubChem CID 1099747) has the molecular formula C12H12Cl3F3N2O and a molecular weight of 363.59 g/mol. Its IUPAC name is N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]propanamide.

Molecular Properties

Compound NameN-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]propanamide
PubChem CID1099747
Molecular FormulaC12H12Cl3F3N2O
Molecular Weight363.59 g/mol
Exact Mass362.00
IUPAC NameN-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]propanamide
SMILESCCC(=O)N[C@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C12H12Cl3F3N2O/c1-2-9(21)20-10(11(13,14)15)19-8-5-3-4-7(6-8)12(16,17)18/h3-6,10,19H,2H2,1H3,(H,20,21)/t10-/m0/s1
InChIKeyHPXURXXKAMNZDF-JTQLQIEISA-N
XLogP4.34
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.59
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]benzamide
CID 2135183
ethyl N-[2-oxo-2-phenyl-1-[3-(trifluoromethyl)anilino]ethyl]carbamate
CID 4013738
(2S)-2-[3-(trifluoromethyl)anilino]pentanamide
CID 91617003
N-[(1R)-2-oxo-2-phenyl-1-[3-(trifluoromethyl)anilino]ethyl]benzamide
CID 1271854
2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 669889
(2S)-3-fluoro-2-[3-(trifluoromethyl)anilino]butanoic acid
CID 67368661
methyl (2S)-3-phenyl-2-[3-(trifluoromethyl)anilino]propanoate
CID 162417638
(2R)-N-(ethylcarbamoyl)-2-phenyl-2-[3-(trifluoromethyl)anilino]acetamide
CID 40794821
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
2-ethyl-3-[3-(trifluoromethyl)anilino]but-2-enoic acid
CID 69353363
N,N'-bis[3-(trifluoromethyl)phenyl]hexanediamide
CID 5058568
CID 89006052
CID 89006052

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]propanamide?
The IUPAC name of N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]propanamide (CID 1099747) is N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]propanamide.
What is the SMILES notation for N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]propanamide?
The canonical SMILES for N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]propanamide is CCC(=O)N[C@H](Nc1cccc(C(F)(F)F)c1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]propanamide?
The InChIKey is HPXURXXKAMNZDF-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12Cl3F3N2O/c1-2-9(21)20-10(11(13,14)15)19-8-5-3-4-7(6-8)12(16,17)18/h3-6,10,19H,2H2,1H3,(H,20,21)/t10-/m0/s1.
What are the key properties of N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]propanamide?
N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]propanamide has a molecular weight of 363.59 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2,2-trichloro-1-[3-(trifluoromethyl)anilino]ethyl]propanamide is sourced from PubChem (CID 1099747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).