N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine

C17H14ClF3N2O5 — CID 21281522

IUPACN-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine
SMILESCC(C)=NOCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClF3N2O5/c1-10(2)22-27-9-26-16-8-12(4-5-14(16)23(24)25)28-15-6-3-11(7-13(15)18)17(19,20)21/h3-8H,9H2,1-2H3
InChIKeyQUZPFPCTTUJLPL-UHFFFAOYSA-N
MW418.76 g/mol
LogP5.81
Rot. Bonds7

About N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine

N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine (PubChem CID 21281522) has the molecular formula C17H14ClF3N2O5 and a molecular weight of 418.76 g/mol. Its IUPAC name is N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine.

Molecular Properties

Compound NameN-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine
PubChem CID21281522
Molecular FormulaC17H14ClF3N2O5
Molecular Weight418.76 g/mol
Exact Mass418.05
IUPAC NameN-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine
SMILESCC(C)=NOCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14ClF3N2O5/c1-10(2)22-27-9-26-16-8-12(4-5-14(16)23(24)25)28-15-6-3-11(7-13(15)18)17(19,20)21/h3-8H,9H2,1-2H3
InChIKeyQUZPFPCTTUJLPL-UHFFFAOYSA-N
XLogP5.81
TPSA83.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.76
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoic acid
CID 70512202
[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methyl-methoxyphosphinic acid
CID 173430513
methyl 2-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethylsulfanyl]propanoate
CID 20554021
2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]propanoic acid
CID 3567903
2-[(E)-1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]ethylideneamino]oxyacetic acid
CID 13423497
2-chloro-1-(4-nitro-3-prop-1-en-2-ylphenoxy)-4-(trifluoromethyl)benzene
CID 14255807
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetate
CID 19932401
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
ethyl N-[2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]ethyl]carbamate
CID 54531452
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
2-[2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]-4-nitrophenoxy]phenoxy]acetic acid
CID 19932402

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine?
The IUPAC name of N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine (CID 21281522) is N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine.
What is the SMILES notation for N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine?
The canonical SMILES for N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine is CC(C)=NOCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine?
The InChIKey is QUZPFPCTTUJLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O5/c1-10(2)22-27-9-26-16-8-12(4-5-14(16)23(24)25)28-15-6-3-11(7-13(15)18)17(19,20)21/h3-8H,9H2,1-2H3.
What are the key properties of N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine?
N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine has a molecular weight of 418.76 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]methoxy]propan-2-imine is sourced from PubChem (CID 21281522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).