1-[4-(2-chloro-1,1,2-trifluoroethoxy)-2-methylphenyl]-3-(4-phenyl-1,2,5-oxadiazol-3-yl)urea

C18H14ClF3N4O3 — CID 14425168

IUPAC1-[4-(2-chloro-1,1,2-trifluoroethoxy)-2-methylphenyl]-3-(4-phenyl-1,2,5-oxadiazol-3-yl)urea
SMILESCc1cc(OC(F)(F)C(F)Cl)ccc1NC(=O)Nc1nonc1-c1ccccc1
InChIInChI=1S/C18H14ClF3N4O3/c1-10-9-12(28-18(21,22)16(19)20)7-8-13(10)23-17(27)24-15-14(25-29-26-15)11-5-3-2-4-6-11/h2-9,16H,1H3,(H2,23,24,26,27)
InChIKeyGILZZCOSANAKLA-UHFFFAOYSA-N
MW426.78 g/mol
LogP5.20
Rot. Bonds6

About 1-[4-(2-chloro-1,1,2-trifluoroethoxy)-2-methylphenyl]-3-(4-phenyl-1,2,5-oxadiazol-3-yl)urea

1-[4-(2-chloro-1,1,2-trifluoroethoxy)-2-methylphenyl]-3-(4-phenyl-1,2,5-oxadiazol-3-yl)urea (PubChem CID 14425168) has the molecular formula C18H14ClF3N4O3 and a molecular weight of 426.78 g/mol. Its IUPAC name is 1-[4-(2-chloro-1,1,2-trifluoroethoxy)-2-methylphenyl]-3-(4-phenyl-1,2,5-oxadiazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-(2-chloro-1,1,2-trifluoroethoxy)-2-methylphenyl]-3-(4-phenyl-1,2,5-oxadiazol-3-yl)urea
PubChem CID14425168
Molecular FormulaC18H14ClF3N4O3
Molecular Weight426.78 g/mol
Exact Mass426.07
IUPAC Name1-[4-(2-chloro-1,1,2-trifluoroethoxy)-2-methylphenyl]-3-(4-phenyl-1,2,5-oxadiazol-3-yl)urea
SMILESCc1cc(OC(F)(F)C(F)Cl)ccc1NC(=O)Nc1nonc1-c1ccccc1
InChIInChI=1S/C18H14ClF3N4O3/c1-10-9-12(28-18(21,22)16(19)20)7-8-13(10)23-17(27)24-15-14(25-29-26-15)11-5-3-2-4-6-11/h2-9,16H,1H3,(H2,23,24,26,27)
InChIKeyGILZZCOSANAKLA-UHFFFAOYSA-N
XLogP5.20
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.78
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(2R)-2-(3,4-dimethylphenoxy)-N-[4-(4-ethoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 40871934
(2S)-N-[4-(3,4-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-2-(4-propan-2-ylphenoxy)propanamide
CID 34953133
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CID 42278337
1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea
CID 2957053
3-(1-amino-2-methyl-1-oxopropan-2-yl)-N-[2-methyl-4-(1,1,2,2-tetrafluoroethoxy)phenyl]furan-2-carboxamide
CID 123781335
N-[4-(difluoromethoxy)-2-methylphenyl]-7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447251
(2R)-2-(4-fluorophenoxy)-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]propanamide
CID 7677437
3-chloro-N-[4-(4-methoxyphenyl)-1,2,5-oxadiazol-3-yl]benzamide
CID 7693026
2-chloro-N-(4-ethoxy-2-methylphenyl)propanamide
CID 60933889
N-[4-(4-methoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-2-methylpropanamide
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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-1,1,2-trifluoroethoxy)-2-methylphenyl]-3-(4-phenyl-1,2,5-oxadiazol-3-yl)urea?
The IUPAC name of 1-[4-(2-chloro-1,1,2-trifluoroethoxy)-2-methylphenyl]-3-(4-phenyl-1,2,5-oxadiazol-3-yl)urea (CID 14425168) is 1-[4-(2-chloro-1,1,2-trifluoroethoxy)-2-methylphenyl]-3-(4-phenyl-1,2,5-oxadiazol-3-yl)urea.
What is the SMILES notation for 1-[4-(2-chloro-1,1,2-trifluoroethoxy)-2-methylphenyl]-3-(4-phenyl-1,2,5-oxadiazol-3-yl)urea?
The canonical SMILES for 1-[4-(2-chloro-1,1,2-trifluoroethoxy)-2-methylphenyl]-3-(4-phenyl-1,2,5-oxadiazol-3-yl)urea is Cc1cc(OC(F)(F)C(F)Cl)ccc1NC(=O)Nc1nonc1-c1ccccc1.
What is the InChIKey of 1-[4-(2-chloro-1,1,2-trifluoroethoxy)-2-methylphenyl]-3-(4-phenyl-1,2,5-oxadiazol-3-yl)urea?
The InChIKey is GILZZCOSANAKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF3N4O3/c1-10-9-12(28-18(21,22)16(19)20)7-8-13(10)23-17(27)24-15-14(25-29-26-15)11-5-3-2-4-6-11/h2-9,16H,1H3,(H2,23,24,26,27).
What are the key properties of 1-[4-(2-chloro-1,1,2-trifluoroethoxy)-2-methylphenyl]-3-(4-phenyl-1,2,5-oxadiazol-3-yl)urea?
1-[4-(2-chloro-1,1,2-trifluoroethoxy)-2-methylphenyl]-3-(4-phenyl-1,2,5-oxadiazol-3-yl)urea has a molecular weight of 426.78 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-1,1,2-trifluoroethoxy)-2-methylphenyl]-3-(4-phenyl-1,2,5-oxadiazol-3-yl)urea is sourced from PubChem (CID 14425168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).