2,2,2-trifluoroethyl N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate

C20H13Cl3F6N2O3 — CID 87302771

IUPAC2,2,2-trifluoroethyl N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl)OCC(F)(F)F
InChIInChI=1S/C20H13Cl3F6N2O3/c21-13-4-12(5-14(22)6-13)18(20(27,28)29)7-16(31-34-18)10-1-2-11(15(23)3-10)8-30-17(32)33-9-19(24,25)26/h1-6H,7-9H2,(H,30,32)
InChIKeyDTZAOIOWXAOUJG-UHFFFAOYSA-N
MW549.68 g/mol
LogP7.02
Rot. Bonds5

About 2,2,2-trifluoroethyl N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate

2,2,2-trifluoroethyl N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate (PubChem CID 87302771) has the molecular formula C20H13Cl3F6N2O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate
PubChem CID87302771
Molecular FormulaC20H13Cl3F6N2O3
Molecular Weight549.68 g/mol
Exact Mass547.99
IUPAC Name2,2,2-trifluoroethyl N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl)OCC(F)(F)F
InChIInChI=1S/C20H13Cl3F6N2O3/c21-13-4-12(5-14(22)6-13)18(20(27,28)29)7-16(31-34-18)10-1-2-11(15(23)3-10)8-30-17(32)33-9-19(24,25)26/h1-6H,7-9H2,(H,30,32)
InChIKeyDTZAOIOWXAOUJG-UHFFFAOYSA-N
XLogP7.02
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.68
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]propanamide
CID 25182822
N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-dibromoacetamide
CID 87183706
4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methyl-N-(2,2,2-trifluoroethoxymethyl)benzamide
CID 25217023
N-[[4-[5-[3,5-bis(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-chlorophenyl]methyl]-2,2-bis(ethylsulfanyl)acetamide
CID 86649771
methyl 2-(bromomethyl)-5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoate
CID 87247213
ethyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 59355650
3-[3,4-bis(bromomethyl)phenyl]-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazole
CID 58200076
1-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-ethylanilino]butan-2-one
CID 58533521
[4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl 2-chloroacetate
CID 87498499
2-(bromomethyl)-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]benzoic acid
CID 87529950
methyl 4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylbenzoate
CID 59563501
2-methylpropyl N-[5-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-2-methylphenyl]carbamate
CID 59355657

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate (CID 87302771) is 2,2,2-trifluoroethyl N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate is O=C(NCc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate?
The InChIKey is DTZAOIOWXAOUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3F6N2O3/c21-13-4-12(5-14(22)6-13)18(20(27,28)29)7-16(31-34-18)10-1-2-11(15(23)3-10)8-30-17(32)33-9-19(24,25)26/h1-6H,7-9H2,(H,30,32).
What are the key properties of 2,2,2-trifluoroethyl N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate?
2,2,2-trifluoroethyl N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate has a molecular weight of 549.68 g/mol, XLogP of 7.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 87302771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).