2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid

C14H18F3NO2S — CID 122126838

IUPAC2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid
SMILESCC(C)(CCNCc1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H18F3NO2S/c1-13(2,12(19)20)7-8-18-9-10-3-5-11(6-4-10)21-14(15,16)17/h3-6,18H,7-9H2,1-2H3,(H,19,20)
InChIKeyRWIWAPWYYLHVTN-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.89
Rot. Bonds7

About 2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid

2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid (PubChem CID 122126838) has the molecular formula C14H18F3NO2S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid
PubChem CID122126838
Molecular FormulaC14H18F3NO2S
Molecular Weight321.36 g/mol
Exact Mass321.10
IUPAC Name2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid
SMILESCC(C)(CCNCc1ccc(SC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C14H18F3NO2S/c1-13(2,12(19)20)7-8-18-9-10-3-5-11(6-4-10)21-14(15,16)17/h3-6,18H,7-9H2,1-2H3,(H,19,20)
InChIKeyRWIWAPWYYLHVTN-UHFFFAOYSA-N
XLogP3.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 113263640
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 60699399
2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol
CID 63933936
4-[[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126742
4,4-dimethyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-1-ol
CID 103897735
5-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hexan-1-amine
CID 115324925
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 43590781
2,2-difluoro-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 115405900
N'-ethyl-N'-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethane-1,2-diamine
CID 55090515
2,2-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylamino]butanoic acid
CID 122126715
N-(2-methoxyethyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetamide
CID 115575340

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid (CID 122126838) is 2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid is CC(C)(CCNCc1ccc(SC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid?
The InChIKey is RWIWAPWYYLHVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO2S/c1-13(2,12(19)20)7-8-18-9-10-3-5-11(6-4-10)21-14(15,16)17/h3-6,18H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid?
2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid has a molecular weight of 321.36 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid is sourced from PubChem (CID 122126838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).