N-[(3-amino-5-fluorophenyl)methyl]-2,2,2-trifluoroacetamide

C9H8F4N2O — CID 125451544

IUPACN-[(3-amino-5-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
SMILESNc1cc(F)cc(CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C9H8F4N2O/c10-6-1-5(2-7(14)3-6)4-15-8(16)9(11,12)13/h1-3H,4,14H2,(H,15,16)
InChIKeyYNRQDVJBFJKWIA-UHFFFAOYSA-N
MW236.17 g/mol
LogP1.59
Rot. Bonds2

About N-[(3-amino-5-fluorophenyl)methyl]-2,2,2-trifluoroacetamide

N-[(3-amino-5-fluorophenyl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 125451544) has the molecular formula C9H8F4N2O and a molecular weight of 236.17 g/mol. Its IUPAC name is N-[(3-amino-5-fluorophenyl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3-amino-5-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
PubChem CID125451544
Molecular FormulaC9H8F4N2O
Molecular Weight236.17 g/mol
Exact Mass236.06
IUPAC NameN-[(3-amino-5-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
SMILESNc1cc(F)cc(CNC(=O)C(F)(F)F)c1
InChIInChI=1S/C9H8F4N2O/c10-6-1-5(2-7(14)3-6)4-15-8(16)9(11,12)13/h1-3H,4,14H2,(H,15,16)
InChIKeyYNRQDVJBFJKWIA-UHFFFAOYSA-N
XLogP1.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.17
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-5-fluorophenyl)methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3-amino-5-fluorophenyl)methyl]-2,2,2-trifluoroacetamide (CID 125451544) is N-[(3-amino-5-fluorophenyl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3-amino-5-fluorophenyl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3-amino-5-fluorophenyl)methyl]-2,2,2-trifluoroacetamide is Nc1cc(F)cc(CNC(=O)C(F)(F)F)c1.
What is the InChIKey of N-[(3-amino-5-fluorophenyl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is YNRQDVJBFJKWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4N2O/c10-6-1-5(2-7(14)3-6)4-15-8(16)9(11,12)13/h1-3H,4,14H2,(H,15,16).
What are the key properties of N-[(3-amino-5-fluorophenyl)methyl]-2,2,2-trifluoroacetamide?
N-[(3-amino-5-fluorophenyl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 236.17 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-5-fluorophenyl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 125451544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).