N-ethyl-2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]acetamide

C12H13F3N2O4 — CID 625747

IUPACN-ethyl-2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
SMILESCCN(Cc1cc([N+](=O)[O-])ccc1OC)C(=O)C(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c1-3-16(11(18)12(13,14)15)7-8-6-9(17(19)20)4-5-10(8)21-2/h4-6H,3,7H2,1-2H3
InChIKeyDNGZCUQHLUAJME-UHFFFAOYSA-N
MW306.24 g/mol
LogP2.51
Rot. Bonds5

About N-ethyl-2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]acetamide

N-ethyl-2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]acetamide (PubChem CID 625747) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is N-ethyl-2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-ethyl-2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
PubChem CID625747
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC NameN-ethyl-2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
SMILESCCN(Cc1cc([N+](=O)[O-])ccc1OC)C(=O)C(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c1-3-16(11(18)12(13,14)15)7-8-6-9(17(19)20)4-5-10(8)21-2/h4-6H,3,7H2,1-2H3
InChIKeyDNGZCUQHLUAJME-UHFFFAOYSA-N
XLogP2.51
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-Nitro-2-(trifluoromethyl)anisole
CID 69562
Ethanol, 2-(((2-methoxy-5-nitrophenyl)methyl)amino)-
CID 43625
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 2323673
1-[2-nitrodibenzo[b,f][1,4]oxazepin-10(11H)-yl]-1-ethanone
CID 3796244
2,2,2-trifluoro-N-[2-(4-nitrophenoxy)ethyl]-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 122181601
(E)-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 156020375
1-(2,2-Dimethyl-6-nitro-2H-1-benzopyran-4-yl)-2(1H)-pyridinone
CID 14182606
1-[2,2-Bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one
CID 15841006
1-[2,2-Bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one
CID 15841012
2,2-bisfluoromethyl-6-nitro-4-(1,2-dihydro-2-oxo-1-pyridyl)-2H-1-benzopyran
CID 21831314
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 2323614
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6305556

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]acetamide?
The IUPAC name of N-ethyl-2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]acetamide (CID 625747) is N-ethyl-2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]acetamide.
What is the SMILES notation for N-ethyl-2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]acetamide?
The canonical SMILES for N-ethyl-2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]acetamide is CCN(Cc1cc([N+](=O)[O-])ccc1OC)C(=O)C(F)(F)F.
What is the InChIKey of N-ethyl-2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]acetamide?
The InChIKey is DNGZCUQHLUAJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-3-16(11(18)12(13,14)15)7-8-6-9(17(19)20)4-5-10(8)21-2/h4-6H,3,7H2,1-2H3.
What are the key properties of N-ethyl-2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]acetamide?
N-ethyl-2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]acetamide has a molecular weight of 306.24 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 625747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).