O-tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethanethioate

C15H16F7NOS — CID 141365232

IUPACO-tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethanethioate
SMILESCC(C)(C)OC(=S)Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N
InChIInChI=1S/C15H16F7NOS/c1-12(2,3)24-11(25)7-8-6-9(4-5-10(8)23)13(16,14(17,18)19)15(20,21)22/h4-6H,7,23H2,1-3H3
InChIKeyGSBJTQWCAPYSGT-UHFFFAOYSA-N
MW391.35 g/mol
LogP5.24
Rot. Bonds3

About O-tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethanethioate

O-tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethanethioate (PubChem CID 141365232) has the molecular formula C15H16F7NOS and a molecular weight of 391.35 g/mol. Its IUPAC name is O-tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethanethioate.

Molecular Properties

Compound NameO-tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethanethioate
PubChem CID141365232
Molecular FormulaC15H16F7NOS
Molecular Weight391.35 g/mol
Exact Mass391.08
IUPAC NameO-tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethanethioate
SMILESCC(C)(C)OC(=S)Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N
InChIInChI=1S/C15H16F7NOS/c1-12(2,3)24-11(25)7-8-6-9(4-5-10(8)23)13(16,14(17,18)19)15(20,21)22/h4-6H,7,23H2,1-3H3
InChIKeyGSBJTQWCAPYSGT-UHFFFAOYSA-N
XLogP5.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 171666541
(2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol
CID 124639302
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethoxy)aniline
CID 58297453
4-[1-(3,4-diaminophenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]benzene-1,2-diamine
CID 138563376
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1,1,2,2-tetrafluoroethoxy)aniline
CID 145258328
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(trifluoromethylsulfanyl)aniline
CID 87631037
methyl 2-[2-amino-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 19698379
4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-(1-propan-2-ylsulfanylethyl)aniline
CID 139994405
2-amino-4-[1-(3-amino-4-hydroxyphenyl)-1,1,2,3,3,3-hexafluoropropan-2-yl]phenol
CID 22621488
2-methylbut-3-en-2-yl 2-[2-amino-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
CID 163574230
methyl N-[[2-amino-5-(trifluoromethyl)phenyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]carbamate
CID 59343867
4-tert-butyl-2-prop-2-enylaniline
CID 18363647

Frequently Asked Questions

What is the IUPAC name of O-tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethanethioate?
The IUPAC name of O-tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethanethioate (CID 141365232) is O-tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethanethioate.
What is the SMILES notation for O-tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethanethioate?
The canonical SMILES for O-tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethanethioate is CC(C)(C)OC(=S)Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1N.
What is the InChIKey of O-tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethanethioate?
The InChIKey is GSBJTQWCAPYSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F7NOS/c1-12(2,3)24-11(25)7-8-6-9(4-5-10(8)23)13(16,14(17,18)19)15(20,21)22/h4-6H,7,23H2,1-3H3.
What are the key properties of O-tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethanethioate?
O-tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethanethioate has a molecular weight of 391.35 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-tert-butyl 2-[2-amino-5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethanethioate is sourced from PubChem (CID 141365232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).