1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine

C17H16ClF3N2O5 — CID 88658714

IUPAC1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine
SMILESCN.COC(C(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)[N+](=O)[O-]
InChIInChI=1S/C16H11ClF3NO5.CH5N/c1-25-15(21(23)24)14(22)9-3-2-4-11(7-9)26-13-6-5-10(8-12(13)17)16(18,19)20;1-2/h2-8,15H,1H3;2H2,1H3
InChIKeyVSXQCZYHXWZFNX-UHFFFAOYSA-N
MW420.77 g/mol
LogP4.16
Rot. Bonds6

About 1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine

1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine (PubChem CID 88658714) has the molecular formula C17H16ClF3N2O5 and a molecular weight of 420.77 g/mol. Its IUPAC name is 1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine.

Molecular Properties

Compound Name1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine
PubChem CID88658714
Molecular FormulaC17H16ClF3N2O5
Molecular Weight420.77 g/mol
Exact Mass420.07
IUPAC Name1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine
SMILESCN.COC(C(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)[N+](=O)[O-]
InChIInChI=1S/C16H11ClF3NO5.CH5N/c1-25-15(21(23)24)14(22)9-3-2-4-11(7-9)26-13-6-5-10(8-12(13)17)16(18,19)20;1-2/h2-8,15H,1H3;2H2,1H3
InChIKeyVSXQCZYHXWZFNX-UHFFFAOYSA-N
XLogP4.16
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.77
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 14403310
amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 70515964
[2-amino-1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-1-oxobutan-2-yl]-butan-2-yloxyphosphinic acid
CID 88666660
2-chloro-1-[3-(2-dimethoxyphosphoryl-1-nitroethoxy)phenoxy]-4-(trifluoromethyl)benzene
CID 88697002
4-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-3-nitro-4-nitrosobutanoic acid
CID 56997590
2-chloro-1-[3-[[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]disulfanyl]-4-nitrophenoxy]-4-(trifluoromethyl)benzene
CID 13246607
potassium 1-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]-2-methoxyethanone
CID 70354724
3-[2-chloro-5-(trifluoromethyl)phenoxy]benzoic acid
CID 19389250
[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]methanol
CID 13090688
methyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]acetate
CID 70481776
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenoxy]-2-methylsulfinylacetate
CID 70577757
ethyl 2-[5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrophenyl]butanoate
CID 57298368

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine?
The IUPAC name of 1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine (CID 88658714) is 1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine.
What is the SMILES notation for 1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine?
The canonical SMILES for 1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine is CN.COC(C(=O)c1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1)[N+](=O)[O-].
What is the InChIKey of 1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine?
The InChIKey is VSXQCZYHXWZFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3NO5.CH5N/c1-25-15(21(23)24)14(22)9-3-2-4-11(7-9)26-13-6-5-10(8-12(13)17)16(18,19)20;1-2/h2-8,15H,1H3;2H2,1H3.
What are the key properties of 1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine?
1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine has a molecular weight of 420.77 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-chloro-4-(trifluoromethyl)phenoxy]phenyl]-2-methoxy-2-nitroethanone;methanamine is sourced from PubChem (CID 88658714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).