1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone

C18H17F3N2O4 — CID 26035709

IUPAC1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCc2ccc(COCC(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F3N2O4/c1-12(24)15-6-7-16(17(8-15)23(25)26)22-9-13-2-4-14(5-3-13)10-27-11-18(19,20)21/h2-8,22H,9-11H2,1H3
InChIKeyVRHYOAQBXCJFFJ-UHFFFAOYSA-N
MW382.34 g/mol
LogP4.49
Rot. Bonds8

About 1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone

1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone (PubChem CID 26035709) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is 1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone
PubChem CID26035709
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone
SMILESCC(=O)c1ccc(NCc2ccc(COCC(F)(F)F)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17F3N2O4/c1-12(24)15-6-7-16(17(8-15)23(25)26)22-9-13-2-4-14(5-3-13)10-27-11-18(19,20)21/h2-8,22H,9-11H2,1H3
InChIKeyVRHYOAQBXCJFFJ-UHFFFAOYSA-N
XLogP4.49
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3-fluoro-4-methylphenyl)methylamino]-3-nitrophenyl]ethanone
CID 18125409
1-[3-nitro-4-[(4-pyridin-3-ylphenyl)methylamino]phenyl]ethanone
CID 133332757
1-[4-(2-hydroxyethylamino)-3-nitrophenyl]ethanone
CID 35749187
2-hydroxy-1-[4-[(4-methoxyphenyl)methylamino]-3-nitrophenyl]ethanone
CID 70645631
1-[4-[2-(4-methoxyphenyl)ethylamino]-3-nitrophenyl]ethanone
CID 9281280
2-(5-acetyl-2-methoxyphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
CID 18139669
N-methyl-4-[[2-nitro-4-(trifluoromethyl)anilino]methyl]-N-propan-2-ylbenzamide
CID 32874617
3-(4-acetyl-2-nitroanilino)-2,2-dimethylpropanamide
CID 60507737
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
CID 3609422
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
N-[4-[2-(4-acetyl-2-nitroanilino)ethyl]phenyl]acetamide
CID 133288010

Frequently Asked Questions

What is the IUPAC name of 1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone?
The IUPAC name of 1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone (CID 26035709) is 1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone.
What is the SMILES notation for 1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone?
The canonical SMILES for 1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone is CC(=O)c1ccc(NCc2ccc(COCC(F)(F)F)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone?
The InChIKey is VRHYOAQBXCJFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-12(24)15-6-7-16(17(8-15)23(25)26)22-9-13-2-4-14(5-3-13)10-27-11-18(19,20)21/h2-8,22H,9-11H2,1H3.
What are the key properties of 1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone?
1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone has a molecular weight of 382.34 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]phenyl]ethanone is sourced from PubChem (CID 26035709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).