N'-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-2,3-dimethylphenyl]-N-cyano-N-methylmethanimidamide

C18H15ClF3N3O — CID 22481216

IUPACN'-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-2,3-dimethylphenyl]-N-cyano-N-methylmethanimidamide
SMILESCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(/N=C/N(C)C#N)c1C
InChIInChI=1S/C18H15ClF3N3O/c1-11-4-7-16(17(12(11)2)24-10-25(3)9-23)26-13-5-6-15(19)14(8-13)18(20,21)22/h4-8,10H,1-3H3/b24-10+
InChIKeyLDPBJCVFAGOUCQ-YSURURNPSA-N
MW381.79 g/mol
LogP5.84
Rot. Bonds4

About N'-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-2,3-dimethylphenyl]-N-cyano-N-methylmethanimidamide

N'-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-2,3-dimethylphenyl]-N-cyano-N-methylmethanimidamide (PubChem CID 22481216) has the molecular formula C18H15ClF3N3O and a molecular weight of 381.79 g/mol. Its IUPAC name is N'-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-2,3-dimethylphenyl]-N-cyano-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-2,3-dimethylphenyl]-N-cyano-N-methylmethanimidamide
PubChem CID22481216
Molecular FormulaC18H15ClF3N3O
Molecular Weight381.79 g/mol
Exact Mass381.09
IUPAC NameN'-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-2,3-dimethylphenyl]-N-cyano-N-methylmethanimidamide
SMILESCc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(/N=C/N(C)C#N)c1C
InChIInChI=1S/C18H15ClF3N3O/c1-11-4-7-16(17(12(11)2)24-10-25(3)9-23)26-13-5-6-15(19)14(8-13)18(20,21)22/h4-8,10H,1-3H3/b24-10+
InChIKeyLDPBJCVFAGOUCQ-YSURURNPSA-N
XLogP5.84
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.79
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N,N-dimethylmethanimidamide
CID 22481240
N'-[4-(4-chloro-3-propan-2-ylphenoxy)-5-(difluoromethyl)-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
CID 66840887
N'-[4-(4-chloro-3-propan-2-ylphenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N-ethyl-N-methylmethanimidamide
CID 66841118
N'-[4-(3-tert-butyl-4-chlorophenoxy)-2-methyl-5-(trifluoromethyl)phenyl]-N,N-dimethylmethanimidamide
CID 68586636
N'-[4-[4-chloro-3-(2,2,2-trifluoroethyl)phenoxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
CID 126642633
N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-ethyl-N-methylmethanimidamide
CID 153521831
N'-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-2,5-dimethylphenyl]-N-cyano-N-methylmethanimidamide
CID 9842925
2-[2-(4-Chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
CID 168601874
methyl N'-[2-(4-chloro-3,5-dimethylphenoxy)-5-(trifluoromethyl)phenyl]-N-cyanocarbamimidothioate
CID 169360631
1-Chloro-4-(4-ethenyl-2-isocyanophenoxy)-2-methylbenzene
CID 152837147

Frequently Asked Questions

What is the IUPAC name of N'-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-2,3-dimethylphenyl]-N-cyano-N-methylmethanimidamide?
The IUPAC name of N'-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-2,3-dimethylphenyl]-N-cyano-N-methylmethanimidamide (CID 22481216) is N'-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-2,3-dimethylphenyl]-N-cyano-N-methylmethanimidamide.
What is the SMILES notation for N'-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-2,3-dimethylphenyl]-N-cyano-N-methylmethanimidamide?
The canonical SMILES for N'-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-2,3-dimethylphenyl]-N-cyano-N-methylmethanimidamide is Cc1ccc(Oc2ccc(Cl)c(C(F)(F)F)c2)c(/N=C/N(C)C#N)c1C.
What is the InChIKey of N'-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-2,3-dimethylphenyl]-N-cyano-N-methylmethanimidamide?
The InChIKey is LDPBJCVFAGOUCQ-YSURURNPSA-N. The full InChI is InChI=1S/C18H15ClF3N3O/c1-11-4-7-16(17(12(11)2)24-10-25(3)9-23)26-13-5-6-15(19)14(8-13)18(20,21)22/h4-8,10H,1-3H3/b24-10+.
What are the key properties of N'-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-2,3-dimethylphenyl]-N-cyano-N-methylmethanimidamide?
N'-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-2,3-dimethylphenyl]-N-cyano-N-methylmethanimidamide has a molecular weight of 381.79 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[4-chloro-3-(trifluoromethyl)phenoxy]-2,3-dimethylphenyl]-N-cyano-N-methylmethanimidamide is sourced from PubChem (CID 22481216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).