N-[(3-amino-4-chlorophenyl)methyl]-2,2,2-trifluoroacetamide

C9H8ClF3N2O — CID 90019301

IUPACN-[(3-amino-4-chlorophenyl)methyl]-2,2,2-trifluoroacetamide
SMILESNc1cc(CNC(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C9H8ClF3N2O/c10-6-2-1-5(3-7(6)14)4-15-8(16)9(11,12)13/h1-3H,4,14H2,(H,15,16)
InChIKeyJZICYZNATQVAFT-UHFFFAOYSA-N
MW252.62 g/mol
LogP2.10
Rot. Bonds2

About N-[(3-amino-4-chlorophenyl)methyl]-2,2,2-trifluoroacetamide

N-[(3-amino-4-chlorophenyl)methyl]-2,2,2-trifluoroacetamide (PubChem CID 90019301) has the molecular formula C9H8ClF3N2O and a molecular weight of 252.62 g/mol. Its IUPAC name is N-[(3-amino-4-chlorophenyl)methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(3-amino-4-chlorophenyl)methyl]-2,2,2-trifluoroacetamide
PubChem CID90019301
Molecular FormulaC9H8ClF3N2O
Molecular Weight252.62 g/mol
Exact Mass252.03
IUPAC NameN-[(3-amino-4-chlorophenyl)methyl]-2,2,2-trifluoroacetamide
SMILESNc1cc(CNC(=O)C(F)(F)F)ccc1Cl
InChIInChI=1S/C9H8ClF3N2O/c10-6-2-1-5(3-7(6)14)4-15-8(16)9(11,12)13/h1-3H,4,14H2,(H,15,16)
InChIKeyJZICYZNATQVAFT-UHFFFAOYSA-N
XLogP2.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.62
LogP ≤ 52.10
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-4-chlorophenyl)methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(3-amino-4-chlorophenyl)methyl]-2,2,2-trifluoroacetamide (CID 90019301) is N-[(3-amino-4-chlorophenyl)methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(3-amino-4-chlorophenyl)methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(3-amino-4-chlorophenyl)methyl]-2,2,2-trifluoroacetamide is Nc1cc(CNC(=O)C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[(3-amino-4-chlorophenyl)methyl]-2,2,2-trifluoroacetamide?
The InChIKey is JZICYZNATQVAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N2O/c10-6-2-1-5(3-7(6)14)4-15-8(16)9(11,12)13/h1-3H,4,14H2,(H,15,16).
What are the key properties of N-[(3-amino-4-chlorophenyl)methyl]-2,2,2-trifluoroacetamide?
N-[(3-amino-4-chlorophenyl)methyl]-2,2,2-trifluoroacetamide has a molecular weight of 252.62 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-4-chlorophenyl)methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 90019301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).