[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate

C17H20ClF3N2O4 — CID 55999875

IUPAC[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H20ClF3N2O4/c1-11(24)22-8-4-2-3-5-16(26)27-10-15(25)23-12-6-7-14(18)13(9-12)17(19,20)21/h6-7,9H,2-5,8,10H2,1H3,(H,22,24)(H,23,25)
InChIKeyUHUKTLHXPOUZAB-UHFFFAOYSA-N
MW408.80 g/mol
LogP3.54
Rot. Bonds9

About [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate (PubChem CID 55999875) has the molecular formula C17H20ClF3N2O4 and a molecular weight of 408.80 g/mol. Its IUPAC name is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate.

Molecular Properties

Compound Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate
PubChem CID55999875
Molecular FormulaC17H20ClF3N2O4
Molecular Weight408.80 g/mol
Exact Mass408.11
IUPAC Name[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate
SMILESCC(=O)NCCCCCC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H20ClF3N2O4/c1-11(24)22-8-4-2-3-5-16(26)27-10-15(25)23-12-6-7-14(18)13(9-12)17(19,20)21/h6-7,9H,2-5,8,10H2,1H3,(H,22,24)(H,23,25)
InChIKeyUHUKTLHXPOUZAB-UHFFFAOYSA-N
XLogP3.54
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.80
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-(carbamoylamino)hexanoate
CID 8859501
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methoxyacetate
CID 8018923
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35564449
2-acetamido-N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]acetamide
CID 60559581
N-(2-acetamidoethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108515875
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7750405
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-ethoxyacetamide
CID 60638343
[2-[(3,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 6-acetamidohexanoate
CID 55734747
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(pentylamino)propanamide
CID 109032309
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-methylbenzoate
CID 7718016
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065446

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate?
The IUPAC name of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate (CID 55999875) is [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate.
What is the SMILES notation for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate?
The canonical SMILES for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate is CC(=O)NCCCCCC(=O)OCC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate?
The InChIKey is UHUKTLHXPOUZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O4/c1-11(24)22-8-4-2-3-5-16(26)27-10-15(25)23-12-6-7-14(18)13(9-12)17(19,20)21/h6-7,9H,2-5,8,10H2,1H3,(H,22,24)(H,23,25).
What are the key properties of [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate?
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate has a molecular weight of 408.80 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 6-acetamidohexanoate is sourced from PubChem (CID 55999875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).