N-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate

C18H19ClF3NO4 — CID 144932724

IUPACN-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate
SMILESCOC=O.Cc1ccc(C(F)(F)F)c(OCc2c(Cl)cccc2N(C)O)c1
InChIInChI=1S/C16H15ClF3NO2.C2H4O2/c1-10-6-7-12(16(18,19)20)15(8-10)23-9-11-13(17)4-3-5-14(11)21(2)22;1-4-2-3/h3-8,22H,9H2,1-2H3;2H,1H3
InChIKeyINVWSKHIZPRUPV-UHFFFAOYSA-N
MW405.80 g/mol
LogP4.86
Rot. Bonds5

About N-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate

N-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate (PubChem CID 144932724) has the molecular formula C18H19ClF3NO4 and a molecular weight of 405.80 g/mol. Its IUPAC name is N-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate.

Molecular Properties

Compound NameN-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate
PubChem CID144932724
Molecular FormulaC18H19ClF3NO4
Molecular Weight405.80 g/mol
Exact Mass405.10
IUPAC NameN-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate
SMILESCOC=O.Cc1ccc(C(F)(F)F)c(OCc2c(Cl)cccc2N(C)O)c1
InChIInChI=1S/C16H15ClF3NO2.C2H4O2/c1-10-6-7-12(16(18,19)20)15(8-10)23-9-11-13(17)4-3-5-14(11)21(2)22;1-4-2-3/h3-8,22H,9H2,1-2H3;2H,1H3
InChIKeyINVWSKHIZPRUPV-UHFFFAOYSA-N
XLogP4.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.80
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-bromo-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate
CID 144932627
N-[3-ethyl-2-[(2-methyl-4-sulfanylphenoxy)methyl]phenyl]-N-methylhydroxylamine;methyl formate
CID 144933812
propyl 3-chloro-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]benzoate
CID 121367634
methyl N-hydroxy-N-[3-iodo-2-[[4-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]carbamate
CID 129038830
1-methyl-4-[2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-(trifluoromethyl)phenyl]tetrazol-5-one
CID 140803992
1-chloro-2-[(2-fluoro-5-methylphenoxy)methyl]-3-methoxybenzene
CID 144860819
3-chloro-2-[(2,5-dimethylphenoxy)methyl]benzaldehyde;ethene
CID 87257616
methyl N-[3-chloro-2-[(2,4,5-trimethylphenoxy)methyl]phenyl]-N-hydroxycarbamate
CID 129038771
methyl N-[2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]-3-methylphenyl]-N-hydroxycarbamate
CID 126587845
methyl N-[3-ethyl-2-[[4-ethyl-5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-hydroxycarbamate
CID 126587848
1-ethyl-2-[(2-fluoro-5-methylphenoxy)methyl]-3-methoxybenzene;methyl formate
CID 144933730
1-chloro-4,5-difluoro-2-[(2-fluoro-6-methoxyphenyl)methoxy]benzene;methyl formate
CID 144861284

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate?
The IUPAC name of N-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate (CID 144932724) is N-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate.
What is the SMILES notation for N-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate?
The canonical SMILES for N-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate is COC=O.Cc1ccc(C(F)(F)F)c(OCc2c(Cl)cccc2N(C)O)c1.
What is the InChIKey of N-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate?
The InChIKey is INVWSKHIZPRUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3NO2.C2H4O2/c1-10-6-7-12(16(18,19)20)15(8-10)23-9-11-13(17)4-3-5-14(11)21(2)22;1-4-2-3/h3-8,22H,9H2,1-2H3;2H,1H3.
What are the key properties of N-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate?
N-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate has a molecular weight of 405.80 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-2-[[5-methyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylhydroxylamine;methyl formate is sourced from PubChem (CID 144932724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).