methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoate

C11H12F3NO2S — CID 43617661

IUPACmethyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H12F3NO2S/c1-17-10(16)4-5-18-9-3-2-7(6-8(9)15)11(12,13)14/h2-3,6H,4-5,15H2,1H3
InChIKeyLHQLKZJNIVRIKH-UHFFFAOYSA-N
MW279.28 g/mol
LogP2.94
Rot. Bonds4

About methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoate

methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoate (PubChem CID 43617661) has the molecular formula C11H12F3NO2S and a molecular weight of 279.28 g/mol. Its IUPAC name is methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoate
PubChem CID43617661
Molecular FormulaC11H12F3NO2S
Molecular Weight279.28 g/mol
Exact Mass279.05
IUPAC Namemethyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoate
SMILESCOC(=O)CCSc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H12F3NO2S/c1-17-10(16)4-5-18-9-3-2-7(6-8(9)15)11(12,13)14/h2-3,6H,4-5,15H2,1H3
InChIKeyLHQLKZJNIVRIKH-UHFFFAOYSA-N
XLogP2.94
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Amino-4-(methylthio)benzotrifluoride
CID 606105
2-(Methylsulfonyl)-5-(trifluoromethyl)aniline
CID 2782732
2-(Ethylsulfonyl)-5-trifluoromethylaniline
CID 220598
Ethyl 2-((2-nitro-4-(trifluoromethyl)phenyl)thio)acetate
CID 2916371
2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfinylacetic acid methyl ester
CID 1543530
Benzenamine, 2-(ethylthio)-5-(trifluoromethyl)-
CID 20388476
5-Methyl-2-[(2,2,2-trifluoroethyl)sulfanyl]aniline
CID 43302790
Methyl {[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}acetate
CID 699481
Methylethyl 2-[2-nitro-4-(trifluoromethyl)phenylthio]acetate
CID 798548
2,2,2-Trifluoroethyl 2-[2-nitro-4-(trifluoromethyl)phenylthio]acetate
CID 1321020
2,2,3,3-Tetrafluoropropyl {[2-nitro-4-(trifluoromethyl)phenyl]thio}acetate
CID 2133542
2-[2-Nitro-4-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 2727800

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoate (CID 43617661) is methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoate is COC(=O)CCSc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoate?
The InChIKey is LHQLKZJNIVRIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2S/c1-17-10(16)4-5-18-9-3-2-7(6-8(9)15)11(12,13)14/h2-3,6H,4-5,15H2,1H3.
What are the key properties of methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoate?
methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoate has a molecular weight of 279.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-4-(trifluoromethyl)phenyl]sulfanylpropanoate is sourced from PubChem (CID 43617661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).