methyl 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]methylcarbamoyl]benzenecarboximidate

C18H15Cl3F2N2O3 — CID 70508140

IUPACmethyl 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]methylcarbamoyl]benzenecarboximidate
SMILESCOC(=NC(=O)NCc1ccc(OC(F)(F)C(Cl)Cl)cc1)c1ccccc1Cl
InChIInChI=1S/C18H15Cl3F2N2O3/c1-27-15(13-4-2-3-5-14(13)19)25-17(26)24-10-11-6-8-12(9-7-11)28-18(22,23)16(20)21/h2-9,16H,10H2,1H3,(H,24,26)
InChIKeyFAKLLMUHHAHRIN-UHFFFAOYSA-N
MW451.68 g/mol
LogP5.42
Rot. Bonds6

About methyl 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]methylcarbamoyl]benzenecarboximidate

methyl 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]methylcarbamoyl]benzenecarboximidate (PubChem CID 70508140) has the molecular formula C18H15Cl3F2N2O3 and a molecular weight of 451.68 g/mol. Its IUPAC name is methyl 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]methylcarbamoyl]benzenecarboximidate.

Molecular Properties

Compound Namemethyl 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]methylcarbamoyl]benzenecarboximidate
PubChem CID70508140
Molecular FormulaC18H15Cl3F2N2O3
Molecular Weight451.68 g/mol
Exact Mass450.01
IUPAC Namemethyl 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]methylcarbamoyl]benzenecarboximidate
SMILESCOC(=NC(=O)NCc1ccc(OC(F)(F)C(Cl)Cl)cc1)c1ccccc1Cl
InChIInChI=1S/C18H15Cl3F2N2O3/c1-27-15(13-4-2-3-5-14(13)19)25-17(26)24-10-11-6-8-12(9-7-11)28-18(22,23)16(20)21/h2-9,16H,10H2,1H3,(H,24,26)
InChIKeyFAKLLMUHHAHRIN-UHFFFAOYSA-N
XLogP5.42
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.68
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[1-oxo-1-[[4-(trifluoromethoxy)phenyl]methylamino]propan-2-yl]benzamide
CID 18165007
2-amino-N-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]benzamide
CID 87542425
[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl] N-methylcarbamate
CID 154400545
2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 33311555
2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]carbamoyl]benzamide;3-(3-methylphenyl)propylcarbamic acid
CID 67205234
2-chloro-N-[2-[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111871989
2-hydroxy-N-[[4-[(4-methoxyphenyl)methylamino]-4-oxobutan-2-ylidene]amino]benzamide
CID 3105443
N'-(2-chlorophenyl)-N-[(4-methoxyphenyl)methyl]propanediamide
CID 108947071
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 8632417
5-chloro-2-hydroxy-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 18225179
2-(2-chlorophenoxy)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide
CID 43058982
1-(2-chlorobenzoyl)-1-[(4-methoxyphenyl)methylamino]urea
CID 141195780

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]methylcarbamoyl]benzenecarboximidate?
The IUPAC name of methyl 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]methylcarbamoyl]benzenecarboximidate (CID 70508140) is methyl 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]methylcarbamoyl]benzenecarboximidate.
What is the SMILES notation for methyl 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]methylcarbamoyl]benzenecarboximidate?
The canonical SMILES for methyl 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]methylcarbamoyl]benzenecarboximidate is COC(=NC(=O)NCc1ccc(OC(F)(F)C(Cl)Cl)cc1)c1ccccc1Cl.
What is the InChIKey of methyl 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]methylcarbamoyl]benzenecarboximidate?
The InChIKey is FAKLLMUHHAHRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3F2N2O3/c1-27-15(13-4-2-3-5-14(13)19)25-17(26)24-10-11-6-8-12(9-7-11)28-18(22,23)16(20)21/h2-9,16H,10H2,1H3,(H,24,26).
What are the key properties of methyl 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]methylcarbamoyl]benzenecarboximidate?
methyl 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]methylcarbamoyl]benzenecarboximidate has a molecular weight of 451.68 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-N-[[4-(2,2-dichloro-1,1-difluoroethoxy)phenyl]methylcarbamoyl]benzenecarboximidate is sourced from PubChem (CID 70508140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).