N-(5-amino-2-fluorophenyl)-2-(3,3,3-trifluoropropoxy)propanamide

C12H14F4N2O2 — CID 82954224

IUPACN-(5-amino-2-fluorophenyl)-2-(3,3,3-trifluoropropoxy)propanamide
SMILESCC(OCCC(F)(F)F)C(=O)Nc1cc(N)ccc1F
InChIInChI=1S/C12H14F4N2O2/c1-7(20-5-4-12(14,15)16)11(19)18-10-6-8(17)2-3-9(10)13/h2-3,6-7H,4-5,17H2,1H3,(H,18,19)
InChIKeyBRYSOHKHGCWRAB-UHFFFAOYSA-N
MW294.25 g/mol
LogP2.70
Rot. Bonds5

About N-(5-amino-2-fluorophenyl)-2-(3,3,3-trifluoropropoxy)propanamide

N-(5-amino-2-fluorophenyl)-2-(3,3,3-trifluoropropoxy)propanamide (PubChem CID 82954224) has the molecular formula C12H14F4N2O2 and a molecular weight of 294.25 g/mol. Its IUPAC name is N-(5-amino-2-fluorophenyl)-2-(3,3,3-trifluoropropoxy)propanamide.

Molecular Properties

Compound NameN-(5-amino-2-fluorophenyl)-2-(3,3,3-trifluoropropoxy)propanamide
PubChem CID82954224
Molecular FormulaC12H14F4N2O2
Molecular Weight294.25 g/mol
Exact Mass294.10
IUPAC NameN-(5-amino-2-fluorophenyl)-2-(3,3,3-trifluoropropoxy)propanamide
SMILESCC(OCCC(F)(F)F)C(=O)Nc1cc(N)ccc1F
InChIInChI=1S/C12H14F4N2O2/c1-7(20-5-4-12(14,15)16)11(19)18-10-6-8(17)2-3-9(10)13/h2-3,6-7H,4-5,17H2,1H3,(H,18,19)
InChIKeyBRYSOHKHGCWRAB-UHFFFAOYSA-N
XLogP2.70
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 61024784
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Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2-fluorophenyl)-2-(3,3,3-trifluoropropoxy)propanamide?
The IUPAC name of N-(5-amino-2-fluorophenyl)-2-(3,3,3-trifluoropropoxy)propanamide (CID 82954224) is N-(5-amino-2-fluorophenyl)-2-(3,3,3-trifluoropropoxy)propanamide.
What is the SMILES notation for N-(5-amino-2-fluorophenyl)-2-(3,3,3-trifluoropropoxy)propanamide?
The canonical SMILES for N-(5-amino-2-fluorophenyl)-2-(3,3,3-trifluoropropoxy)propanamide is CC(OCCC(F)(F)F)C(=O)Nc1cc(N)ccc1F.
What is the InChIKey of N-(5-amino-2-fluorophenyl)-2-(3,3,3-trifluoropropoxy)propanamide?
The InChIKey is BRYSOHKHGCWRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2O2/c1-7(20-5-4-12(14,15)16)11(19)18-10-6-8(17)2-3-9(10)13/h2-3,6-7H,4-5,17H2,1H3,(H,18,19).
What are the key properties of N-(5-amino-2-fluorophenyl)-2-(3,3,3-trifluoropropoxy)propanamide?
N-(5-amino-2-fluorophenyl)-2-(3,3,3-trifluoropropoxy)propanamide has a molecular weight of 294.25 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2-fluorophenyl)-2-(3,3,3-trifluoropropoxy)propanamide is sourced from PubChem (CID 82954224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).