N-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide

C13H12BrF3N2O4 — CID 22082988

IUPACN-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide
SMILESCOc1c(Br)cc([N+](=O)[O-])c2c1CCC(NC(=O)C(F)(F)F)C2
InChIInChI=1S/C13H12BrF3N2O4/c1-23-11-7-3-2-6(18-12(20)13(15,16)17)4-8(7)10(19(21)22)5-9(11)14/h5-6H,2-4H2,1H3,(H,18,20)
InChIKeyZMYQRKYCBSABQN-UHFFFAOYSA-N
MW397.15 g/mol
LogP2.90
Rot. Bonds3

About N-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide

N-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide (PubChem CID 22082988) has the molecular formula C13H12BrF3N2O4 and a molecular weight of 397.15 g/mol. Its IUPAC name is N-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide
PubChem CID22082988
Molecular FormulaC13H12BrF3N2O4
Molecular Weight397.15 g/mol
Exact Mass395.99
IUPAC NameN-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide
SMILESCOc1c(Br)cc([N+](=O)[O-])c2c1CCC(NC(=O)C(F)(F)F)C2
InChIInChI=1S/C13H12BrF3N2O4/c1-23-11-7-3-2-6(18-12(20)13(15,16)17)4-8(7)10(19(21)22)5-9(11)14/h5-6H,2-4H2,1H3,(H,18,20)
InChIKeyZMYQRKYCBSABQN-UHFFFAOYSA-N
XLogP2.90
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.15
LogP ≤ 52.90
H-Bond Donors ≤ 51
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-7-[(2,2,2-trifluoroacetyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl] trifluoromethanesulfonate
CID 18690041
N-[(2R)-8-methoxy-5-nitro-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
CID 129405272
2,2,2-trifluoro-N-(8-methoxy-5-sulfamoyl-1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 76585456
3-bromo-4-methoxy-5-nitrobenzoic acid;ethane
CID 166130561
2,2,2-trifluoro-N-[(2S)-5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]acetamide
CID 11448303
1-bromo-2,3-difluoro-4-methoxy-5-nitrobenzene
CID 99770301
N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 110443180
methyl 2-(3-bromo-4-fluoro-2-methoxy-5-nitrophenyl)acetate
CID 118612852
1-bromo-2-[bromo(difluoro)methoxy]-3,4-difluoro-5-nitrobenzene
CID 178163679
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate
CID 66110126
N-[(7S)-3-amino-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-3-nitro-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide;N-[(7S)-1-chloro-4-methoxy-5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-7-yl]acetamide
CID 157298192
N-cyclohexyl-4-methoxy-3-nitrobenzamide
CID 711599

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide (CID 22082988) is N-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide is COc1c(Br)cc([N+](=O)[O-])c2c1CCC(NC(=O)C(F)(F)F)C2.
What is the InChIKey of N-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide?
The InChIKey is ZMYQRKYCBSABQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2O4/c1-23-11-7-3-2-6(18-12(20)13(15,16)17)4-8(7)10(19(21)22)5-9(11)14/h5-6H,2-4H2,1H3,(H,18,20).
What are the key properties of N-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide?
N-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide has a molecular weight of 397.15 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-5-methoxy-8-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 22082988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).