N-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide

C14H19F3N2OS — CID 43615777

IUPACN-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide
SMILESCCCCSC(C)C(=O)Nc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2OS/c1-3-4-7-21-9(2)13(20)19-10-5-6-12(18)11(8-10)14(15,16)17/h5-6,8-9H,3-4,7,18H2,1-2H3,(H,19,20)
InChIKeyOIDVWAIXSDRWMC-UHFFFAOYSA-N
MW320.38 g/mol
LogP4.15
Rot. Bonds6

About N-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide

N-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide (PubChem CID 43615777) has the molecular formula C14H19F3N2OS and a molecular weight of 320.38 g/mol. Its IUPAC name is N-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide.

Molecular Properties

Compound NameN-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide
PubChem CID43615777
Molecular FormulaC14H19F3N2OS
Molecular Weight320.38 g/mol
Exact Mass320.12
IUPAC NameN-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide
SMILESCCCCSC(C)C(=O)Nc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3N2OS/c1-3-4-7-21-9(2)13(20)19-10-5-6-12(18)11(8-10)14(15,16)17/h5-6,8-9H,3-4,7,18H2,1-2H3,(H,19,20)
InChIKeyOIDVWAIXSDRWMC-UHFFFAOYSA-N
XLogP4.15
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 54.15
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-[4-amino-3-(trifluoromethyl)phenyl]-2-(2-hydroxyethylsulfanyl)propanamide
CID 43617506
N-[4-amino-3-(trifluoromethyl)phenyl]-2-(2-methylpropylsulfanyl)propanamide
CID 43125796
N-[4-amino-3-(trifluoromethyl)phenyl]-4-propan-2-ylsulfanylbutanamide
CID 60887024
N-[4-amino-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 16776651
N-[4-amino-3-(trifluoromethyl)phenyl]-2-pentylsulfanylacetamide
CID 107748472
N-[4-amino-3-(trifluoromethyl)phenyl]-2-(2,2-difluoroethoxy)propanamide
CID 82005916
3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79154112
2-butylsulfanyl-N-[4-(dimethylamino)phenyl]propanamide
CID 78762031
N-(3-amino-4-chlorophenyl)-2-(2-hydroxyethylsulfanyl)propanamide
CID 43617429
2-butylsulfanyl-N-(4-ethylsulfonylphenyl)propanamide
CID 60546759
2-[4-amino-3-(trifluoromethyl)anilino]-N-methylpropanamide
CID 54950316
N-[5-(2-butylsulfanylpropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide
CID 55925288

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide?
The IUPAC name of N-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide (CID 43615777) is N-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide.
What is the SMILES notation for N-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide?
The canonical SMILES for N-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide is CCCCSC(C)C(=O)Nc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide?
The InChIKey is OIDVWAIXSDRWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2OS/c1-3-4-7-21-9(2)13(20)19-10-5-6-12(18)11(8-10)14(15,16)17/h5-6,8-9H,3-4,7,18H2,1-2H3,(H,19,20).
What are the key properties of N-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide?
N-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide has a molecular weight of 320.38 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(trifluoromethyl)phenyl]-2-butylsulfanylpropanamide is sourced from PubChem (CID 43615777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).