benzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate

C20H19ClF3NO3 — CID 139776728

IUPACbenzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate
SMILESO=C(CCCCC(=O)OCc1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H19ClF3NO3/c21-15-10-11-17(16(12-15)20(22,23)24)25-18(26)8-4-5-9-19(27)28-13-14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9,13H2,(H,25,26)
InChIKeyAUZUOGMDWVYTRI-UHFFFAOYSA-N
MW413.82 g/mol
LogP5.60
Rot. Bonds8

About benzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate

benzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate (PubChem CID 139776728) has the molecular formula C20H19ClF3NO3 and a molecular weight of 413.82 g/mol. Its IUPAC name is benzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate
PubChem CID139776728
Molecular FormulaC20H19ClF3NO3
Molecular Weight413.82 g/mol
Exact Mass413.10
IUPAC Namebenzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate
SMILESO=C(CCCCC(=O)OCc1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H19ClF3NO3/c21-15-10-11-17(16(12-15)20(22,23)24)25-18(26)8-4-5-9-19(27)28-13-14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9,13H2,(H,25,26)
InChIKeyAUZUOGMDWVYTRI-UHFFFAOYSA-N
XLogP5.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.82
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-4-phenylbutanamide
CID 842100
ethyl 4-[4-chloro-2-(trifluoromethyl)anilino]-4-oxobutanoate
CID 60660652
3-[benzyl(methyl)amino]-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 109020666
3-(benzenesulfonyl)-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 110294989
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 3-phenylprop-2-enoate
CID 4854506
benzyl 5-(trifluoromethoxy)pentanoate
CID 163279648
N-[4-chloro-2-(trifluoromethyl)phenyl]-3-(N-ethylanilino)propanamide
CID 109036576
N',N'-dibenzyl-N-[4-chloro-2-(trifluoromethyl)phenyl]oxamide
CID 108523701
2-[4-chloro-2-(trifluoromethyl)anilino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 109009727
N-[4-chloro-2-(trifluoromethyl)phenyl]benzamide
CID 801878
2-[(6-oxo-6-phenylmethoxyhexanoyl)amino]acetic acid
CID 121350347
1-benzyl-3-[4-chloro-2-(trifluoromethyl)phenyl]-1-methylurea
CID 108988898

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate?
The IUPAC name of benzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate (CID 139776728) is benzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate.
What is the SMILES notation for benzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate?
The canonical SMILES for benzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate is O=C(CCCCC(=O)OCc1ccccc1)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of benzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate?
The InChIKey is AUZUOGMDWVYTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3NO3/c21-15-10-11-17(16(12-15)20(22,23)24)25-18(26)8-4-5-9-19(27)28-13-14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9,13H2,(H,25,26).
What are the key properties of benzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate?
benzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate has a molecular weight of 413.82 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-[4-chloro-2-(trifluoromethyl)anilino]-6-oxohexanoate is sourced from PubChem (CID 139776728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).