tert-butyl-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(trifluoromethylsulfonylmethyl)phenyl]phenyl]ethyl]carbamic acid

C21H22F5NO4S — CID 69268962

IUPACtert-butyl-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(trifluoromethylsulfonylmethyl)phenyl]phenyl]ethyl]carbamic acid
SMILESC[C@H](c1ccc(-c2cccc(F)c2CS(=O)(=O)C(F)(F)F)cc1F)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H22F5NO4S/c1-12(27(19(28)29)20(2,3)4)14-9-8-13(10-18(14)23)15-6-5-7-17(22)16(15)11-32(30,31)21(24,25)26/h5-10,12H,11H2,1-4H3,(H,28,29)/t12-/m1/s1
InChIKeyAYTOJWWJGWCHNE-GFCCVEGCSA-N
MW479.47 g/mol
LogP5.91
Rot. Bonds5

About tert-butyl-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(trifluoromethylsulfonylmethyl)phenyl]phenyl]ethyl]carbamic acid

tert-butyl-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(trifluoromethylsulfonylmethyl)phenyl]phenyl]ethyl]carbamic acid (PubChem CID 69268962) has the molecular formula C21H22F5NO4S and a molecular weight of 479.47 g/mol. Its IUPAC name is tert-butyl-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(trifluoromethylsulfonylmethyl)phenyl]phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(trifluoromethylsulfonylmethyl)phenyl]phenyl]ethyl]carbamic acid
PubChem CID69268962
Molecular FormulaC21H22F5NO4S
Molecular Weight479.47 g/mol
Exact Mass479.12
IUPAC Nametert-butyl-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(trifluoromethylsulfonylmethyl)phenyl]phenyl]ethyl]carbamic acid
SMILESC[C@H](c1ccc(-c2cccc(F)c2CS(=O)(=O)C(F)(F)F)cc1F)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H22F5NO4S/c1-12(27(19(28)29)20(2,3)4)14-9-8-13(10-18(14)23)15-6-5-7-17(22)16(15)11-32(30,31)21(24,25)26/h5-10,12H,11H2,1-4H3,(H,28,29)/t12-/m1/s1
InChIKeyAYTOJWWJGWCHNE-GFCCVEGCSA-N
XLogP5.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.47
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(trifluoromethylsulfonylmethyl)phenyl]phenyl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(trifluoromethylsulfonylmethyl)phenyl]phenyl]ethyl]carbamic acid (CID 69268962) is tert-butyl-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(trifluoromethylsulfonylmethyl)phenyl]phenyl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(trifluoromethylsulfonylmethyl)phenyl]phenyl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(trifluoromethylsulfonylmethyl)phenyl]phenyl]ethyl]carbamic acid is C[C@H](c1ccc(-c2cccc(F)c2CS(=O)(=O)C(F)(F)F)cc1F)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(trifluoromethylsulfonylmethyl)phenyl]phenyl]ethyl]carbamic acid?
The InChIKey is AYTOJWWJGWCHNE-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H22F5NO4S/c1-12(27(19(28)29)20(2,3)4)14-9-8-13(10-18(14)23)15-6-5-7-17(22)16(15)11-32(30,31)21(24,25)26/h5-10,12H,11H2,1-4H3,(H,28,29)/t12-/m1/s1.
What are the key properties of tert-butyl-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(trifluoromethylsulfonylmethyl)phenyl]phenyl]ethyl]carbamic acid?
tert-butyl-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(trifluoromethylsulfonylmethyl)phenyl]phenyl]ethyl]carbamic acid has a molecular weight of 479.47 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1R)-1-[2-fluoro-4-[3-fluoro-2-(trifluoromethylsulfonylmethyl)phenyl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 69268962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).