1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone

C10H8F3NO5 — CID 112720386

IUPAC1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
SMILESCOc1cc(C(=O)C(F)(F)F)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H8F3NO5/c1-18-7-3-5(9(15)10(11,12)13)6(14(16)17)4-8(7)19-2/h3-4H,1-2H3
InChIKeyKONYHCYESFAVEN-UHFFFAOYSA-N
MW279.17 g/mol
LogP2.36
Rot. Bonds4

About 1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone

1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone (PubChem CID 112720386) has the molecular formula C10H8F3NO5 and a molecular weight of 279.17 g/mol. Its IUPAC name is 1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
PubChem CID112720386
Molecular FormulaC10H8F3NO5
Molecular Weight279.17 g/mol
Exact Mass279.04
IUPAC Name1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone
SMILESCOc1cc(C(=O)C(F)(F)F)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H8F3NO5/c1-18-7-3-5(9(15)10(11,12)13)6(14(16)17)4-8(7)19-2/h3-4H,1-2H3
InChIKeyKONYHCYESFAVEN-UHFFFAOYSA-N
XLogP2.36
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.17
LogP ≤ 52.36
H-Bond Donors ≤ 50
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

N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 110443180
cyclopentyl-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 89436250
2-amino-1-(4,5-dimethoxy-2-nitrophenyl)ethanone;hydrochloride
CID 117068513
4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
CID 175208257
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896249
2-[2-(4,5-dimethoxy-2-nitrobenzoyl)hydrazinyl]-2-oxoacetamide
CID 3469130
4-[(4,5-dimethoxy-2-nitrobenzoyl)amino]-3-hydroxybenzoic acid
CID 108744160
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
1-(5-methoxy-2-nitro-4-prop-2-ynoxyphenyl)ethanone
CID 121015310
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone (CID 112720386) is 1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone is COc1cc(C(=O)C(F)(F)F)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone?
The InChIKey is KONYHCYESFAVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO5/c1-18-7-3-5(9(15)10(11,12)13)6(14(16)17)4-8(7)19-2/h3-4H,1-2H3.
What are the key properties of 1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone?
1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone has a molecular weight of 279.17 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 112720386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).