1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate

C18H15F6NO2S — CID 71739138

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate
SMILESNc1ccccc1S[C@H](CC(=O)OC(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H15F6NO2S/c19-17(20,21)16(18(22,23)24)27-15(26)10-14(11-6-2-1-3-7-11)28-13-9-5-4-8-12(13)25/h1-9,14,16H,10,25H2/t14-/m1/s1
InChIKeyKISCLVYFKAOPLL-CQSZACIVSA-N
MW423.38 g/mol
LogP5.53
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate

1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate (PubChem CID 71739138) has the molecular formula C18H15F6NO2S and a molecular weight of 423.38 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate
PubChem CID71739138
Molecular FormulaC18H15F6NO2S
Molecular Weight423.38 g/mol
Exact Mass423.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate
SMILESNc1ccccc1S[C@H](CC(=O)OC(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C18H15F6NO2S/c19-17(20,21)16(18(22,23)24)27-15(26)10-14(11-6-2-1-3-7-11)28-13-9-5-4-8-12(13)25/h1-9,14,16H,10,25H2/t14-/m1/s1
InChIKeyKISCLVYFKAOPLL-CQSZACIVSA-N
XLogP5.53
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 55.53
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-(2-Aminophenyl)sulfanyl-2-hydroxy-3-phenylpropanoic acid
CID 13327095
alpha-[[(2-Aminophenyl)-thio]-methyl]-4-(trifluoromethyl)-benzene acetic acid
CID 54486421
Methyl 3-(2-aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 67795431
3-(2-Aminophenyl)sulfanyl-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 67941505
3-[4-[[2-(Difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]propanoate
CID 9238984
Ethyl 2-[(2-aminophenyl)sulfanyl-(4-fluorophenyl)methyl]-3-oxobutanoate
CID 42643698
2-(2-Amino-4-fluorophenyl)sulfanyl-2-phenylacetic acid
CID 61320486
Methyl 3-(2-amino-4-fluorophenyl)sulfanyl-2-phenylpropanoate
CID 64566221
3-(2-Amino-4-fluorophenyl)sulfanyl-2-phenylpropanoic acid
CID 64566222
Methyl 3-(2-amino-5-fluorophenyl)sulfanyl-2-phenylpropanoate
CID 79128142
3-(2-Amino-5-fluorophenyl)sulfanyl-2-phenylpropanoic acid
CID 79148207
2-(2-Amino-5-fluorophenyl)sulfanyl-2-phenylacetic acid
CID 79148765

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate (CID 71739138) is 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate is Nc1ccccc1S[C@H](CC(=O)OC(C(F)(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate?
The InChIKey is KISCLVYFKAOPLL-CQSZACIVSA-N. The full InChI is InChI=1S/C18H15F6NO2S/c19-17(20,21)16(18(22,23)24)27-15(26)10-14(11-6-2-1-3-7-11)28-13-9-5-4-8-12(13)25/h1-9,14,16H,10,25H2/t14-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate has a molecular weight of 423.38 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-(2-aminophenyl)sulfanyl-3-phenylpropanoate is sourced from PubChem (CID 71739138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).