N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine

C16H12ClF3N2O5 — CID 173070868

IUPACN-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine
SMILESCOCC(=NO)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClF3N2O5/c1-26-8-13(21-23)11-7-10(3-4-14(11)22(24)25)27-15-5-2-9(6-12(15)17)16(18,19)20/h2-7,23H,8H2,1H3
InChIKeyCRJUJWVZQMZWOV-UHFFFAOYSA-N
MW404.73 g/mol
LogP4.88
Rot. Bonds6

About N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine

N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine (PubChem CID 173070868) has the molecular formula C16H12ClF3N2O5 and a molecular weight of 404.73 g/mol. Its IUPAC name is N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine
PubChem CID173070868
Molecular FormulaC16H12ClF3N2O5
Molecular Weight404.73 g/mol
Exact Mass404.04
IUPAC NameN-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine
SMILESCOCC(=NO)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClF3N2O5/c1-26-8-13(21-23)11-7-10(3-4-14(11)22(24)25)27-15-5-2-9(6-12(15)17)16(18,19)20/h2-7,23H,8H2,1H3
InChIKeyCRJUJWVZQMZWOV-UHFFFAOYSA-N
XLogP4.88
TPSA94.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.73
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-propanoylbenzenecarboximidate
CID 15592972
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-oxoacetate
CID 13320757
methyl N-butanoyl-5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarboximidate
CID 154173821
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
2-[(E)-1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethylideneamino]oxyacetic acid
CID 13423497
4-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-hydroxyimino-N,N-dimethyl-4-oxobutanamide
CID 173430012
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-N-sulfonylbenzamide;methane
CID 87670678
methyl 5-[2-chloro-4-(trifluoromethyl)phenoxy]-N-(dimethylcarbamothioyl)-2-nitrobenzenecarboximidate
CID 88666555
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzenecarbothioamide;hydrochloride
CID 134122420
sodium 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoyl]oxyacetate
CID 70597280

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine?
The IUPAC name of N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine (CID 173070868) is N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine.
What is the SMILES notation for N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine?
The canonical SMILES for N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine is COCC(=NO)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine?
The InChIKey is CRJUJWVZQMZWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O5/c1-26-8-13(21-23)11-7-10(3-4-14(11)22(24)25)27-15-5-2-9(6-12(15)17)16(18,19)20/h2-7,23H,8H2,1H3.
What are the key properties of N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine?
N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine has a molecular weight of 404.73 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethylidene]hydroxylamine is sourced from PubChem (CID 173070868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).