2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate

C20H16Cl3F3N2O3 — CID 91474632

IUPAC2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
SMILESCc1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1NC(=O)OCCCl
InChIInChI=1S/C20H16Cl3F3N2O3/c1-11-2-3-12(6-16(11)27-18(29)30-5-4-21)17-10-19(31-28-17,20(24,25)26)13-7-14(22)9-15(23)8-13/h2-3,6-10,28H,4-5H2,1H3,(H,27,29)
InChIKeyTZXXFNPWHYQINS-UHFFFAOYSA-N
MW495.71 g/mol
LogP6.42
Rot. Bonds5

About 2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate

2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate (PubChem CID 91474632) has the molecular formula C20H16Cl3F3N2O3 and a molecular weight of 495.71 g/mol. Its IUPAC name is 2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
PubChem CID91474632
Molecular FormulaC20H16Cl3F3N2O3
Molecular Weight495.71 g/mol
Exact Mass494.02
IUPAC Name2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
SMILESCc1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1NC(=O)OCCCl
InChIInChI=1S/C20H16Cl3F3N2O3/c1-11-2-3-12(6-16(11)27-18(29)30-5-4-21)17-10-19(31-28-17,20(24,25)26)13-7-14(22)9-15(23)8-13/h2-3,6-10,28H,4-5H2,1H3,(H,27,29)
InChIKeyTZXXFNPWHYQINS-UHFFFAOYSA-N
XLogP6.42
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 91006998
N-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]acetamide
CID 123575198
methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]benzoate
CID 123709444
N-(5-chloro-2-pyridinyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylbenzamide
CID 90862528
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 91379496
3-(3-chloro-4-fluorophenyl)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazole
CID 91168948
ethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 59355650
tert-butyl 2-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]methylideneamino]oxyacetate
CID 90841079
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methyl-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 91583660
1-[2-chloro-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]-1-methylhydrazine
CID 123861772
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-(difluoromethoxy)-N-(ethoxyiminomethyl)benzamide
CID 136658871
N-[[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]phenyl]methyl]cyclopropanecarboxamide
CID 91399879

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate?
The IUPAC name of 2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate (CID 91474632) is 2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate?
The canonical SMILES for 2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate is Cc1ccc(C2=CC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)ON2)cc1NC(=O)OCCCl.
What is the InChIKey of 2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate?
The InChIKey is TZXXFNPWHYQINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3F3N2O3/c1-11-2-3-12(6-16(11)27-18(29)30-5-4-21)17-10-19(31-28-17,20(24,25)26)13-7-14(22)9-15(23)8-13/h2-3,6-10,28H,4-5H2,1H3,(H,27,29).
What are the key properties of 2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate?
2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate has a molecular weight of 495.71 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-2H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate is sourced from PubChem (CID 91474632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).