N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine

C10H10BrF3N2O2 — CID 115557627

IUPACN-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
SMILESCN(Cc1ccc(Br)c([N+](=O)[O-])c1)CC(F)(F)F
InChIInChI=1S/C10H10BrF3N2O2/c1-15(6-10(12,13)14)5-7-2-3-8(11)9(4-7)16(17)18/h2-4H,5-6H2,1H3
InChIKeyWYVUUAZBSQGICT-UHFFFAOYSA-N
MW327.10 g/mol
LogP3.35
Rot. Bonds4

About N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine

N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine (PubChem CID 115557627) has the molecular formula C10H10BrF3N2O2 and a molecular weight of 327.10 g/mol. Its IUPAC name is N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine.

Molecular Properties

Compound NameN-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
PubChem CID115557627
Molecular FormulaC10H10BrF3N2O2
Molecular Weight327.10 g/mol
Exact Mass325.99
IUPAC NameN-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine
SMILESCN(Cc1ccc(Br)c([N+](=O)[O-])c1)CC(F)(F)F
InChIInChI=1S/C10H10BrF3N2O2/c1-15(6-10(12,13)14)5-7-2-3-8(11)9(4-7)16(17)18/h2-4H,5-6H2,1H3
InChIKeyWYVUUAZBSQGICT-UHFFFAOYSA-N
XLogP3.35
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.10
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-3-nitrophenyl)methyl]-2,2-difluoro-N-methylethanamine
CID 115882440
N-ethyl-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]-2-nitroaniline
CID 62184191
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-chlorophenyl)-N-methylmethanamine
CID 115557639
N'-[(4-bromo-3-nitrophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 115558582
1-(4-bromo-3-nitrophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 113335287
1-(4-bromo-3-nitrophenyl)-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]methanamine
CID 75470766
2-[2-[(4-bromo-3-nitrophenyl)methyl-methylamino]ethoxy]ethanol
CID 114243049
N-[(4-bromo-3-nitrophenyl)methyl]-N-ethylbutan-2-amine
CID 113335257
N-[(4-bromo-3-nitrophenyl)methyl]hydroxylamine
CID 82687440
N-[(4-bromo-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline
CID 115557735
2-nitro-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 62182979
2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107486247

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine?
The IUPAC name of N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine (CID 115557627) is N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine.
What is the SMILES notation for N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine?
The canonical SMILES for N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine is CN(Cc1ccc(Br)c([N+](=O)[O-])c1)CC(F)(F)F.
What is the InChIKey of N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine?
The InChIKey is WYVUUAZBSQGICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrF3N2O2/c1-15(6-10(12,13)14)5-7-2-3-8(11)9(4-7)16(17)18/h2-4H,5-6H2,1H3.
What are the key properties of N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine?
N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine has a molecular weight of 327.10 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-nitrophenyl)methyl]-2,2,2-trifluoro-N-methylethanamine is sourced from PubChem (CID 115557627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).