3-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1,1-dimethylurea

C20H17Cl4F3N2O — CID 86675205

IUPAC3-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C20H17Cl4F3N2O/c1-29(2)19(30)28-10-12-5-3-11(7-15(12)21)4-6-14(20(25,26)27)13-8-16(22)18(24)17(23)9-13/h3-9,14H,10H2,1-2H3,(H,28,30)/b6-4+
InChIKeyWQBJHIHVQYMACP-GQCTYLIASA-N
MW500.18 g/mol
LogP7.43
Rot. Bonds5

About 3-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1,1-dimethylurea

3-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1,1-dimethylurea (PubChem CID 86675205) has the molecular formula C20H17Cl4F3N2O and a molecular weight of 500.18 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1,1-dimethylurea
PubChem CID86675205
Molecular FormulaC20H17Cl4F3N2O
Molecular Weight500.18 g/mol
Exact Mass498.00
IUPAC Name3-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl
InChIInChI=1S/C20H17Cl4F3N2O/c1-29(2)19(30)28-10-12-5-3-11(7-15(12)21)4-6-14(20(25,26)27)13-8-16(22)18(24)17(23)9-13/h3-9,14H,10H2,1-2H3,(H,28,30)/b6-4+
InChIKeyWQBJHIHVQYMACP-GQCTYLIASA-N
XLogP7.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.18
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,3-Bis[(3,4-dichlorophenyl)methyl]urea
CID 86240297
1-[1-(3,4-Dichlorophenyl)-2-phenylethyl]-3-(2-fluoroethyl)urea
CID 59012227
(E)-N-(2-chloro-4-(3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-en-1-yl)benzyl)acetamide
CID 86675198
(E)-N-(2-Chloro-4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)-3-(methylthio)propanamide
CID 86675203
(E)-1-(2-chloro-4-(3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-en-1-yl)benzyl)-3-ethylurea
CID 86675204
(Z)-3,3,3-trifluoro-N-(4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)propanamide
CID 86675213
(E)-3,3,3-trifluoro-N-(4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)propanamide
CID 86675214
(E)-1-(2-Chloro-4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)-3-ethylthiourea
CID 86722546
(E)-1-Ethyl-3-((4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)naphthalen-1-yl)methyl)urea
CID 86722547
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
CID 87317927
1-[2-(3,4-Dichlorophenyl)-2-phenylethyl]-3-(2-fluoroethyl)urea
CID 87592877
N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 89306282

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1,1-dimethylurea?
The IUPAC name of 3-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1,1-dimethylurea (CID 86675205) is 3-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1,1-dimethylurea?
The canonical SMILES for 3-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1,1-dimethylurea is CN(C)C(=O)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1,1-dimethylurea?
The InChIKey is WQBJHIHVQYMACP-GQCTYLIASA-N. The full InChI is InChI=1S/C20H17Cl4F3N2O/c1-29(2)19(30)28-10-12-5-3-11(7-15(12)21)4-6-14(20(25,26)27)13-8-16(22)18(24)17(23)9-13/h3-9,14H,10H2,1-2H3,(H,28,30)/b6-4+.
What are the key properties of 3-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1,1-dimethylurea?
3-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1,1-dimethylurea has a molecular weight of 500.18 g/mol, XLogP of 7.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]-1,1-dimethylurea is sourced from PubChem (CID 86675205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).