Tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate

C15H16F7NO2S — CID 145571542

IUPACtert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)N
InChIInChI=1S/C15H16F7NO2S/c1-12(2,3)25-11(24)7-26-10-6-8(4-5-9(10)23)13(16,14(17,18)19)15(20,21)22/h4-6H,7,23H2,1-3H3
InChIKeyIRXOPOMYPYWRGT-UHFFFAOYSA-N
MW407.30 g/mol
LogP4.90
Rot. Bonds6

About Tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate

Tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate (PubChem CID 145571542) has the molecular formula C15H16F7NO2S and a molecular weight of 407.30 g/mol. Its IUPAC name is tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate.

Molecular Properties

Compound NameTert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate
PubChem CID145571542
Molecular FormulaC15H16F7NO2S
Molecular Weight407.30 g/mol
Exact Mass407.08
IUPAC Nametert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate
SMILESCC(C)(C)OC(=O)CSC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)N
InChIInChI=1S/C15H16F7NO2S/c1-12(2,3)25-11(24)7-26-10-6-8(4-5-9(10)23)13(16,14(17,18)19)15(20,21)22/h4-6H,7,23H2,1-3H3
InChIKeyIRXOPOMYPYWRGT-UHFFFAOYSA-N
XLogP4.90
TPSA77.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity488

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.30
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylsulfanylaniline
CID 9904645
2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetic acid
CID 17886665
Methyl 3-{[4-amino-4'-(trifluoromethyl)-3-biphenylyl]thio}propanoate
CID 69108273
4-(1,2,2,3,3,3-Hexafluoro-1-trifluoromethylpropyl)-2-methylthio-phenylamine
CID 86665287
Methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate
CID 90719619
4-(1,1,1,2,4,4,4-Heptafluorobutan-2-yl)-2-methylsulfanylaniline
CID 91090593
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-[tetrafluoro(1,1,2-trifluoropropyl)-lambda6-sulfanyl]aniline
CID 140535134
(E)-4-(2-amino-5-propan-2-ylphenyl)sulfanyl-1,1,1-trifluorobut-3-en-2-one
CID 143128676
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 171618815
2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 22735326
2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)phenyl]sulfanylacetate
CID 22735358
Methyl 2-[2-amino-4-(trifluoromethyl)phenyl]sulfanylacetate
CID 43134957

Frequently Asked Questions

What is the IUPAC name of Tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate?
The IUPAC name of Tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate (CID 145571542) is tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate.
What is the SMILES notation for Tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate?
The canonical SMILES for Tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate is CC(C)(C)OC(=O)CSC1=C(C=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)N.
What is the InChIKey of Tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate?
The InChIKey is IRXOPOMYPYWRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F7NO2S/c1-12(2,3)25-11(24)7-26-10-6-8(4-5-9(10)23)13(16,14(17,18)19)15(20,21)22/h4-6H,7,23H2,1-3H3.
What are the key properties of Tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate?
Tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate has a molecular weight of 407.30 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]sulfanylacetate is sourced from PubChem (CID 145571542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).