2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine

C14H19ClF3NS — CID 116617850

IUPAC2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESCCCNCC(CCSC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClF3NS/c1-2-8-19-10-12(7-9-20-14(16,17)18)11-3-5-13(15)6-4-11/h3-6,12,19H,2,7-10H2,1H3
InChIKeyUJNZPWYKXZJIFY-UHFFFAOYSA-N
MW325.83 g/mol
LogP5.07
Rot. Bonds8

About 2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine

2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine (PubChem CID 116617850) has the molecular formula C14H19ClF3NS and a molecular weight of 325.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine
PubChem CID116617850
Molecular FormulaC14H19ClF3NS
Molecular Weight325.83 g/mol
Exact Mass325.09
IUPAC Name2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESCCCNCC(CCSC(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClF3NS/c1-2-8-19-10-12(7-9-20-14(16,17)18)11-3-5-13(15)6-4-11/h3-6,12,19H,2,7-10H2,1H3
InChIKeyUJNZPWYKXZJIFY-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.83
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-N-propyloctan-1-amine
CID 79437453
2-(4-chlorophenyl)-N-propylnonan-1-amine
CID 79438605
2-(4-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617831
N-(2-methoxyethyl)-2-phenyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617798
2-(4-chlorophenyl)-6-methoxy-N-propylhexan-1-amine
CID 104649470
2-(4-chlorophenyl)-3-(2-fluorophenyl)-N-propylpropan-1-amine
CID 79432118
2-(4-chlorophenyl)-N-(2-methoxyethyl)-4-methylsulfanylbutan-1-amine
CID 113474262
2-(4-chlorophenyl)-4-(3-methoxypropoxy)-N-propylbutan-1-amine
CID 103183686
1-(4-chlorophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 113260353
2-(4-bromophenyl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617842
N-[2-(4-chlorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 62109739
2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617873

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine?
The IUPAC name of 2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine (CID 116617850) is 2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine?
The canonical SMILES for 2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine is CCCNCC(CCSC(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine?
The InChIKey is UJNZPWYKXZJIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3NS/c1-2-8-19-10-12(7-9-20-14(16,17)18)11-3-5-13(15)6-4-11/h3-6,12,19H,2,7-10H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine?
2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine has a molecular weight of 325.83 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-propyl-4-(trifluoromethylsulfanyl)butan-1-amine is sourced from PubChem (CID 116617850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).