1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine

C9H8ClF3N2O3 — CID 82722495

IUPAC1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESO=[N+]([O-])c1ccc(Cl)cc1CNOCC(F)(F)F
InChIInChI=1S/C9H8ClF3N2O3/c10-7-1-2-8(15(16)17)6(3-7)4-14-18-5-9(11,12)13/h1-3,14H,4-5H2
InChIKeyRSXSFXVTVWBNGG-UHFFFAOYSA-N
MW284.62 g/mol
LogP2.83
Rot. Bonds5

About 1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine

1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine (PubChem CID 82722495) has the molecular formula C9H8ClF3N2O3 and a molecular weight of 284.62 g/mol. Its IUPAC name is 1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine.

Molecular Properties

Compound Name1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
PubChem CID82722495
Molecular FormulaC9H8ClF3N2O3
Molecular Weight284.62 g/mol
Exact Mass284.02
IUPAC Name1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESO=[N+]([O-])c1ccc(Cl)cc1CNOCC(F)(F)F
InChIInChI=1S/C9H8ClF3N2O3/c10-7-1-2-8(15(16)17)6(3-7)4-14-18-5-9(11,12)13/h1-3,14H,4-5H2
InChIKeyRSXSFXVTVWBNGG-UHFFFAOYSA-N
XLogP2.83
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.62
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79039573
1-(2-bromo-3-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 114048755
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
N-[(5-chloro-2-nitrophenyl)methyl]-3-ethylpentan-3-amine
CID 79580653
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
2-[(5-chloro-2-nitrophenyl)methylcarbamoylamino]acetic acid
CID 79583127
1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine
CID 82721919
N-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
CID 78998973
2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline
CID 81280840
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
N-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine
CID 82944004
N-[(5-chloro-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 78998881

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The IUPAC name of 1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine (CID 82722495) is 1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine.
What is the SMILES notation for 1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The canonical SMILES for 1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine is O=[N+]([O-])c1ccc(Cl)cc1CNOCC(F)(F)F.
What is the InChIKey of 1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The InChIKey is RSXSFXVTVWBNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2O3/c10-7-1-2-8(15(16)17)6(3-7)4-14-18-5-9(11,12)13/h1-3,14H,4-5H2.
What are the key properties of 1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine has a molecular weight of 284.62 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine is sourced from PubChem (CID 82722495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).