5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine

C14H20F3NS — CID 115517454

IUPAC5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine
SMILESCSc1ccc(C(C)NCCCCC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NS/c1-11(12-5-7-13(19-2)8-6-12)18-10-4-3-9-14(15,16)17/h5-8,11,18H,3-4,9-10H2,1-2H3
InChIKeyHBIMQFKTBRKUJN-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.79
Rot. Bonds7

About 5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine

5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine (PubChem CID 115517454) has the molecular formula C14H20F3NS and a molecular weight of 291.38 g/mol. Its IUPAC name is 5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine.

Molecular Properties

Compound Name5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine
PubChem CID115517454
Molecular FormulaC14H20F3NS
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC Name5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine
SMILESCSc1ccc(C(C)NCCCCC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NS/c1-11(12-5-7-13(19-2)8-6-12)18-10-4-3-9-14(15,16)17/h5-8,11,18H,3-4,9-10H2,1-2H3
InChIKeyHBIMQFKTBRKUJN-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[1-(4-methylsulfanylphenyl)ethyl]propane-1,3-diamine
CID 60890077
N-[1-[4-(4,4,4-trifluorobutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 115518592
N-[1-(4-methylsulfanylphenyl)ethyl]hex-5-yn-1-amine
CID 103903628
3-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]butan-1-amine
CID 43193079
4,4,4-trifluoro-N-[1-(4-propan-2-yloxyphenyl)ethyl]butan-1-amine
CID 81343833
5,5,5-trifluoro-N-[1-(3-methylphenyl)ethyl]pentan-1-amine
CID 115496246
2-methoxy-4-[1-(5,5,5-trifluoropentylamino)ethyl]phenol
CID 115516886
3-(4-methylpiperazin-1-yl)-N-[1-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 43106395
N-[(1S)-1-(4-bromophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 81359086
1-(4-methylsulfanylphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 54932119
N-[1-(4-fluorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43180866
1-(4-methylsulfanylphenyl)-N-(2-pyridin-4-ylethyl)ethanamine
CID 54943643

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine?
The IUPAC name of 5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine (CID 115517454) is 5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine.
What is the SMILES notation for 5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine?
The canonical SMILES for 5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine is CSc1ccc(C(C)NCCCCC(F)(F)F)cc1.
What is the InChIKey of 5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine?
The InChIKey is HBIMQFKTBRKUJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NS/c1-11(12-5-7-13(19-2)8-6-12)18-10-4-3-9-14(15,16)17/h5-8,11,18H,3-4,9-10H2,1-2H3.
What are the key properties of 5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine?
5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine has a molecular weight of 291.38 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-1-amine is sourced from PubChem (CID 115517454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).