N-(2-amino-4-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propanamide

C13H16ClF3N2O2 — CID 82780960

IUPACN-(2-amino-4-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propanamide
SMILESCC(OCCCC(F)(F)F)C(=O)Nc1ccc(Cl)cc1N
InChIInChI=1S/C13H16ClF3N2O2/c1-8(21-6-2-5-13(15,16)17)12(20)19-11-4-3-9(14)7-10(11)18/h3-4,7-8H,2,5-6,18H2,1H3,(H,19,20)
InChIKeyGTFUQTJNAFZTKN-UHFFFAOYSA-N
MW324.73 g/mol
LogP3.61
Rot. Bonds6

About N-(2-amino-4-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propanamide

N-(2-amino-4-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propanamide (PubChem CID 82780960) has the molecular formula C13H16ClF3N2O2 and a molecular weight of 324.73 g/mol. Its IUPAC name is N-(2-amino-4-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propanamide.

Molecular Properties

Compound NameN-(2-amino-4-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propanamide
PubChem CID82780960
Molecular FormulaC13H16ClF3N2O2
Molecular Weight324.73 g/mol
Exact Mass324.09
IUPAC NameN-(2-amino-4-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propanamide
SMILESCC(OCCCC(F)(F)F)C(=O)Nc1ccc(Cl)cc1N
InChIInChI=1S/C13H16ClF3N2O2/c1-8(21-6-2-5-13(15,16)17)12(20)19-11-4-3-9(14)7-10(11)18/h3-4,7-8H,2,5-6,18H2,1H3,(H,19,20)
InChIKeyGTFUQTJNAFZTKN-UHFFFAOYSA-N
XLogP3.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.73
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-4-chlorophenyl)-2-(3-methoxypropoxy)propanamide
CID 54936288
N-(2-amino-5-chlorophenyl)-2-pentoxypropanamide
CID 43274945
N-(2-amino-5-chlorophenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 16794251
N-(5-amino-2-fluorophenyl)-2-(3,3,3-trifluoropropoxy)propanamide
CID 82954224
N-(2-amino-5-chlorophenyl)-2-(4-methylpentoxy)propanamide
CID 43127174
N-(2-amino-4-fluorophenyl)-2-(2-hydroxyethoxy)propanamide
CID 43823331
1-(3-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-one
CID 82787950
N-(5-amino-2-fluorophenyl)-2-butoxypropanamide
CID 43267510
N-(2-amino-5-chlorophenyl)-2-(2,2-difluoroethoxy)propanamide
CID 82005140
N-[2-amino-4-(trifluoromethyl)phenyl]-2-(2-methylpropoxy)propanamide
CID 43098659
4,4,4-trifluorobutyl 2-amino-4-chlorobenzoate
CID 113327238
N-(5-amino-2-fluorophenyl)-2-propoxypropanamide
CID 43247874

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propanamide?
The IUPAC name of N-(2-amino-4-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propanamide (CID 82780960) is N-(2-amino-4-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propanamide.
What is the SMILES notation for N-(2-amino-4-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propanamide?
The canonical SMILES for N-(2-amino-4-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propanamide is CC(OCCCC(F)(F)F)C(=O)Nc1ccc(Cl)cc1N.
What is the InChIKey of N-(2-amino-4-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propanamide?
The InChIKey is GTFUQTJNAFZTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O2/c1-8(21-6-2-5-13(15,16)17)12(20)19-11-4-3-9(14)7-10(11)18/h3-4,7-8H,2,5-6,18H2,1H3,(H,19,20).
What are the key properties of N-(2-amino-4-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propanamide?
N-(2-amino-4-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propanamide has a molecular weight of 324.73 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-chlorophenyl)-2-(4,4,4-trifluorobutoxy)propanamide is sourced from PubChem (CID 82780960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).