N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine

C15H22F3NS — CID 115518592

IUPACN-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SCCCC(F)(F)F)cc1
InChIInChI=1S/C15H22F3NS/c1-3-10-19-12(2)13-5-7-14(8-6-13)20-11-4-9-15(16,17)18/h5-8,12,19H,3-4,9-11H2,1-2H3
InChIKeyLVACYWOYMFQPBC-UHFFFAOYSA-N
MW305.41 g/mol
LogP5.18
Rot. Bonds8

About N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine

N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine (PubChem CID 115518592) has the molecular formula C15H22F3NS and a molecular weight of 305.41 g/mol. Its IUPAC name is N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine
PubChem CID115518592
Molecular FormulaC15H22F3NS
Molecular Weight305.41 g/mol
Exact Mass305.14
IUPAC NameN-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SCCCC(F)(F)F)cc1
InChIInChI=1S/C15H22F3NS/c1-3-10-19-12(2)13-5-7-14(8-6-13)20-11-4-9-15(16,17)18/h5-8,12,19H,3-4,9-11H2,1-2H3
InChIKeyLVACYWOYMFQPBC-UHFFFAOYSA-N
XLogP5.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.41
LogP ≤ 55.18
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

5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine
CID 115517454
1-(4-ethylsulfanylphenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 106849254
methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate
CID 43617823
N-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 81359086
N-[1-(4-pentan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 107887922
N-[1-[4-(4-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 43286559
4-(4,4,4-trifluorobutylsulfanyl)aniline
CID 115514156
5-(4-fluorophenyl)sulfanyl-N-propylpentan-2-amine
CID 64619560
4,4,4-trifluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]butan-1-amine
CID 81343833
1-(4-chlorophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 113260353
N-[1-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]ethyl]propan-1-amine
CID 79099254
3,3,3-trifluoro-N-(1-naphthalen-2-ylethyl)propan-1-amine
CID 60696710

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine (CID 115518592) is N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(SCCCC(F)(F)F)cc1.
What is the InChIKey of N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine?
The InChIKey is LVACYWOYMFQPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NS/c1-3-10-19-12(2)13-5-7-14(8-6-13)20-11-4-9-15(16,17)18/h5-8,12,19H,3-4,9-11H2,1-2H3.
What are the key properties of N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine?
N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine has a molecular weight of 305.41 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 115518592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).