2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid

C13H16F3NO2S — CID 61002762

IUPAC2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
SMILESCC(C)CNC(C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2S/c1-8(2)7-17-11(12(18)19)9-3-5-10(6-4-9)20-13(14,15)16/h3-6,8,11,17H,7H2,1-2H3,(H,18,19)
InChIKeyADXHGAVBNRZGJO-UHFFFAOYSA-N
MW307.34 g/mol
LogP3.67
Rot. Bonds6

About 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid

2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid (PubChem CID 61002762) has the molecular formula C13H16F3NO2S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
PubChem CID61002762
Molecular FormulaC13H16F3NO2S
Molecular Weight307.34 g/mol
Exact Mass307.09
IUPAC Name2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
SMILESCC(C)CNC(C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H16F3NO2S/c1-8(2)7-17-11(12(18)19)9-3-5-10(6-4-9)20-13(14,15)16/h3-6,8,11,17H,7H2,1-2H3,(H,18,19)
InChIKeyADXHGAVBNRZGJO-UHFFFAOYSA-N
XLogP3.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid 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

2-(prop-2-ynylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid
CID 62353693
2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile
CID 54887323
methyl 2-(propylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetate
CID 60796385
3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 62395244
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157
N-(2-methylpropyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]acetamide
CID 115621832
2-[4-(trifluoromethylsulfanyl)phenyl]butanoate
CID 154413095
2-(propan-2-ylamino)-N-[4-(trifluoromethylsulfanyl)phenyl]acetamide
CID 60843073
N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]formamide
CID 145190604
2-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid
CID 84746684
2-methyl-N-(2-methylpropyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-en-1-amine
CID 79341385
methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 171864586

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
The IUPAC name of 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid (CID 61002762) is 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid.
What is the SMILES notation for 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
The canonical SMILES for 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid is CC(C)CNC(C(=O)O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
The InChIKey is ADXHGAVBNRZGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2S/c1-8(2)7-17-11(12(18)19)9-3-5-10(6-4-9)20-13(14,15)16/h3-6,8,11,17H,7H2,1-2H3,(H,18,19).
What are the key properties of 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid?
2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid has a molecular weight of 307.34 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetic acid is sourced from PubChem (CID 61002762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).