3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine

C15H22F3NS — CID 106427012

IUPAC3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
SMILESCC(C)(C)CC(NCCSC(F)(F)F)c1ccccc1
InChIInChI=1S/C15H22F3NS/c1-14(2,3)11-13(12-7-5-4-6-8-12)19-9-10-20-15(16,17)18/h4-8,13,19H,9-11H2,1-3H3
InChIKeyGKICZYMALZTTPV-UHFFFAOYSA-N
MW305.41 g/mol
LogP5.01
Rot. Bonds6

About 3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine

3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine (PubChem CID 106427012) has the molecular formula C15H22F3NS and a molecular weight of 305.41 g/mol. Its IUPAC name is 3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
PubChem CID106427012
Molecular FormulaC15H22F3NS
Molecular Weight305.41 g/mol
Exact Mass305.14
IUPAC Name3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine
SMILESCC(C)(C)CC(NCCSC(F)(F)F)c1ccccc1
InChIInChI=1S/C15H22F3NS/c1-14(2,3)11-13(12-7-5-4-6-8-12)19-9-10-20-15(16,17)18/h4-8,13,19H,9-11H2,1-3H3
InChIKeyGKICZYMALZTTPV-UHFFFAOYSA-N
XLogP5.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.41
LogP ≤ 55.01
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

4-[1-[2-(trifluoromethylsulfanyl)ethylamino]propyl]phenol
CID 106427128
N-ethyl-1-phenyl-5-(trifluoromethylsulfanyl)pentan-1-amine
CID 116627244
N-hex-5-ynyl-3,3-dimethyl-1-phenylbutan-1-amine
CID 106209698
2-bromo-N-(3,3-dimethyl-1-phenylbutyl)aniline
CID 43762679
3,3-dimethyl-N-[3-(2-methylpropoxy)propyl]-1-phenylbutan-1-amine
CID 43770151
4,4-dimethyl-1-[(3,3,3-trifluoro-1-phenylpropyl)amino]pentan-2-ol
CID 107151412
1-(4-tert-butylphenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106426895
(1R)-1-pyridin-3-yl-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891295
N-ethyl-3,3,3-trifluoro-1-phenylpropan-1-amine
CID 43489138
3,3-dimethyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-phenylbutan-1-amine
CID 63332637
3,3-dimethyl-1-phenyl-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]butan-1-amine
CID 64545600
(1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891274

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine (CID 106427012) is 3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine is CC(C)(C)CC(NCCSC(F)(F)F)c1ccccc1.
What is the InChIKey of 3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
The InChIKey is GKICZYMALZTTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NS/c1-14(2,3)11-13(12-7-5-4-6-8-12)19-9-10-20-15(16,17)18/h4-8,13,19H,9-11H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine?
3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine has a molecular weight of 305.41 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-phenyl-N-[2-(trifluoromethylsulfanyl)ethyl]butan-1-amine is sourced from PubChem (CID 106427012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).