4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid

C11H13F2NO2S — CID 117407129

IUPAC4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1cccc(SC(F)F)c1
InChIInChI=1S/C11H13F2NO2S/c12-11(13)17-8-3-1-2-7(6-8)9(14)4-5-10(15)16/h1-3,6,9,11H,4-5,14H2,(H,15,16)
InChIKeyNLSCYINGLSUNNI-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.87
Rot. Bonds6

About 4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid

4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid (PubChem CID 117407129) has the molecular formula C11H13F2NO2S and a molecular weight of 261.29 g/mol. Its IUPAC name is 4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid
PubChem CID117407129
Molecular FormulaC11H13F2NO2S
Molecular Weight261.29 g/mol
Exact Mass261.06
IUPAC Name4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1cccc(SC(F)F)c1
InChIInChI=1S/C11H13F2NO2S/c12-11(13)17-8-3-1-2-7(6-8)9(14)4-5-10(15)16/h1-3,6,9,11H,4-5,14H2,(H,15,16)
InChIKeyNLSCYINGLSUNNI-UHFFFAOYSA-N
XLogP2.87
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-[3-(1-fluoroethyl)phenyl]butanoic acid
CID 117323405
4-amino-4-(3-aminophenyl)butanoic acid
CID 55296717
4-amino-4-[3-(2,2-difluoroethyl)phenyl]butanoic acid
CID 117359454
4-amino-4-[3-(fluoromethyl)phenyl]butanoic acid
CID 117301395
2-[3-(difluoromethylsulfanyl)phenyl]acetic acid
CID 117310720
4-amino-4-(3-cyclopentylphenyl)butanoic acid
CID 117371345
4-amino-4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117407125
4-amino-4-[3-(2-oxo-1,3-dihydroimidazol-4-yl)phenyl]butanoic acid
CID 117407041
4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid
CID 117359457
4-amino-4-[4-(difluoromethoxy)phenyl]butanoic acid
CID 117364214
3-amino-N-[3-(difluoromethylsulfanyl)phenyl]propanamide
CID 119315962
4-amino-4-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]butanoic acid
CID 117490854

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid (CID 117407129) is 4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid is NC(CCC(=O)O)c1cccc(SC(F)F)c1.
What is the InChIKey of 4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid?
The InChIKey is NLSCYINGLSUNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2S/c12-11(13)17-8-3-1-2-7(6-8)9(14)4-5-10(15)16/h1-3,6,9,11H,4-5,14H2,(H,15,16).
What are the key properties of 4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid?
4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid has a molecular weight of 261.29 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[3-(difluoromethylsulfanyl)phenyl]butanoic acid is sourced from PubChem (CID 117407129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).