N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]acetamide

C11H9Cl4F3N2O — CID 3089981

IUPACN-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]acetamide
SMILESCC(=O)NC(Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C11H9Cl4F3N2O/c1-5(21)19-9(10(13,14)15)20-8-4-6(11(16,17)18)2-3-7(8)12/h2-4,9,20H,1H3,(H,19,21)
InChIKeyCNYNKHLPLRDOFL-UHFFFAOYSA-N
MW384.01 g/mol
LogP4.60
Rot. Bonds3

About N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]acetamide

N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]acetamide (PubChem CID 3089981) has the molecular formula C11H9Cl4F3N2O and a molecular weight of 384.01 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]acetamide
PubChem CID3089981
Molecular FormulaC11H9Cl4F3N2O
Molecular Weight384.01 g/mol
Exact Mass381.94
IUPAC NameN-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]acetamide
SMILESCC(=O)NC(Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C11H9Cl4F3N2O/c1-5(21)19-9(10(13,14)15)20-8-4-6(11(16,17)18)2-3-7(8)12/h2-4,9,20H,1H3,(H,19,21)
InChIKeyCNYNKHLPLRDOFL-UHFFFAOYSA-N
XLogP4.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.01
LogP ≤ 54.60
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-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]benzamide
CID 3092480
2-chloro-N-(3-methylbutan-2-yl)-5-(trifluoromethyl)aniline
CID 43093717
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 22752085
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(1-phenylethyl)urea
CID 17087713
methyl (E)-3-[2-chloro-5-(trifluoromethyl)anilino]prop-2-enoate
CID 103231322
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenoxypropanamide
CID 3259116
2-amino-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 24690259
2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
CID 4117637
2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 4968943
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
2-acetamido-N-[2-chloro-4-(trifluoromethyl)phenyl]-3-sulfanylpropanamide
CID 107769554

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]acetamide?
The IUPAC name of N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]acetamide (CID 3089981) is N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]acetamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]acetamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]acetamide is CC(=O)NC(Nc1cc(C(F)(F)F)ccc1Cl)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]acetamide?
The InChIKey is CNYNKHLPLRDOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl4F3N2O/c1-5(21)19-9(10(13,14)15)20-8-4-6(11(16,17)18)2-3-7(8)12/h2-4,9,20H,1H3,(H,19,21).
What are the key properties of N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]acetamide?
N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]acetamide has a molecular weight of 384.01 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[2-chloro-5-(trifluoromethyl)anilino]ethyl]acetamide is sourced from PubChem (CID 3089981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).